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4163-15-9 molecular structure
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(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

ChemBase ID: 126823
Molecular Formular: C20H27NO
Molecular Mass: 297.43448
Monoisotopic Mass: 297.20926449
SMILES and InChIs

SMILES:
Oc1ccc2c(c1)[C@@]13[C@H]([C@H](N(CC1)CC1CC1)C2)CCCC3
Canonical SMILES:
Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)CC1CC1
InChI:
InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1
InChIKey:
NLBUEDSBXVNAPB-DFQSSKMNSA-N

Cite this record

CBID:126823 http://www.chembase.cn/molecule-126823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
IUPAC Traditional name
cyclorphan
Synonyms
Cyclorphan
CAS Number
4163-15-9
PubChem SID
162221150
PubChem CID
5359966
CHEMBL
49269
Chemspider ID
4514407
Wikipedia Title
Cyclorphan

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.966308  H Acceptors
H Donor LogD (pH = 5.5) 0.6396484 
LogD (pH = 7.4) 1.1493914  Log P 3.2500973 
Molar Refractivity 90.0229 cm3 Polarizability 35.1866 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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