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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
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ChemBase ID:
126823
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Molecular Formular:
C20H27NO
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Molecular Mass:
297.43448
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Monoisotopic Mass:
297.20926449
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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
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Cite this record
CBID:126823 http://www.chembase.cn/molecule-126823.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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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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9.966308
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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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0.6396484
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LogD (pH = 7.4)
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1.1493914
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Log P
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3.2500973
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Molar Refractivity
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90.0229 cm3
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Polarizability
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35.1866 Å3
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Polar Surface Area
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23.47 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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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent