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(1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
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ChemBase ID:
119455
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Molecular Formular:
C15H24N2O
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Molecular Mass:
248.36386
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Monoisotopic Mass:
248.1888634
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SMILES and InChIs
SMILES:
N12[C@@H]([C@@H]3[C@@H]4[C@@H](C1)CCCN4CCC3)CCCC2=O
Canonical SMILES:
O=C1CCC[C@H]2N1C[C@H]1CCCN3[C@@H]1[C@@H]2CCC3
InChI:
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1
InChIKey:
ZSBXGIUJOOQZMP-BHPKHCPMSA-N
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Cite this record
CBID:119455 http://www.chembase.cn/molecule-119455.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
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IUPAC Traditional name
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(1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
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Synonyms
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(4(1)S,7aR,13aR,13bR)-dodecahydro-1H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10(4(1)H)-one
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Sophoridine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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-2.3545308
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LogD (pH = 7.4)
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-1.248441
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Log P
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1.0759273
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Molar Refractivity
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71.4485 cm3
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Polarizability
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28.175423 Å3
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Polar Surface Area
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23.55 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Kamalitdinov, D. et al., Khim. Prir. Soedin., 1967, 3, 352; Chem. Nat. Compd. (Engl. Transl.), 1967, 3, 297, (isol)
- • Yunusov, T.K. et al., Khim. Prir. Soedin., 1972, 8, 200; Chem. Nat. Compd. (Engl. Transl.), 1972, 8, 201, (ir)
- • Monakhova, T.E. et al., Khim. Prir. Soedin., 1973, 9, 59; Chem. Nat. Compd. (Engl. Transl.), 1973, 9, 52, (deriv)
- • Vul'fson, N.S. et al., Khim. Geterotsikl. Soedin., 1974, 10, 251; Chem. Heterocycl. Compd. (Engl. Transl.), 1974, 10, 221, (ms)
- • Kamaev, F.G. et al., Khim. Prir. Soedin., 1974, 10, 744; Chem. Nat. Compd. (Engl. Transl.), 1974, 10, 765, (pmr, struct)
- • Morinaga, K. et al., Chem. Pharm. Bull., 1978, 26, 2483, (pmr)
- • Kuchkarov, S. et al., Khim. Prir. Soedin., 1979, 15, 364; Chem. Nat. Compd. (Engl. Transl.), 1979, 15, 364, (isol)
- • Ibragimov, B.T. et al., Khim. Prir. Soedin., 1982, 18, 71; Chem. Nat. Compd. (Engl. Transl.), 1982, 18, 66, (rev, stereochem)
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PATENTS
PATENTS
PubChem Patent
Google Patent