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(1S,6R)-9-[3-(5-methylfuran-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
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ChemBase ID:
340820
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Molecular Formular:
C19H22N2O2
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Molecular Mass:
310.39018
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Monoisotopic Mass:
310.16812795
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc(c3oc(cc3)C)ccc2)[C@@H]2CC[C@H]1CNCC2
Canonical SMILES:
Cc1ccc(o1)c1cccc(c1)C(=O)N1[C@H]2CCNC[C@@H]1CC2
InChI:
InChI=1S/C19H22N2O2/c1-13-5-8-18(23-13)14-3-2-4-15(11-14)19(22)21-16-6-7-17(21)12-20-10-9-16/h2-5,8,11,16-17,20H,6-7,9-10,12H2,1H3/t16-,17+/m1/s1
InChIKey:
DMNIAESBLKCDNG-SJORKVTESA-N
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Cite this record
CBID:340820 http://www.chembase.cn/molecule-340820.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,6R)-9-[3-(5-methylfuran-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
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IUPAC Traditional name
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(1S,6R)-9-[3-(5-methylfuran-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
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Synonyms
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(1S*,6R*)-9-[3-(5-methyl-2-furyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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-0.69943565
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LogD (pH = 7.4)
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0.89805835
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Log P
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2.2276347
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Molar Refractivity
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90.1088 cm3
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Polarizability
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35.7104 Å3
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Polar Surface Area
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45.48 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.23
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LOG S
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-3.37
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Polar Surface Area
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45.48 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent