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[(2R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaen-4-yl]methanol
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ChemBase ID:
127240
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Molecular Formular:
C16H18N2O
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Molecular Mass:
254.32692
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Monoisotopic Mass:
254.14191321
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SMILES and InChIs
SMILES:
OCC1=C[C@@H]2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C
Canonical SMILES:
OCC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1
InChI:
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1
InChIKey:
DAVNRFCJMIONPO-UKRRQHHQSA-N
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Cite this record
CBID:127240 http://www.chembase.cn/molecule-127240.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaen-4-yl]methanol
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.115993
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-0.9357522
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LogD (pH = 7.4)
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0.8236973
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Log P
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1.4943058
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Molar Refractivity
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77.7823 cm3
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Polarizability
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30.680538 Å3
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Polar Surface Area
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39.26 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent