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(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
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ChemBase ID:
125543
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Molecular Formular:
C19H26N2O
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Molecular Mass:
298.42254
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Monoisotopic Mass:
298.20451346
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SMILES and InChIs
SMILES:
C[C@H]1C2Cc3c([C@@]1(CCN2CC1CC1)C)cc(cc3)C(=O)N
Canonical SMILES:
C[C@H]1C2Cc3c([C@]1(C)CCN2CC1CC1)cc(cc3)C(=O)N
InChI:
InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)/t12-,17?,19+/m0/s1
InChIKey:
FAVQVALXVLMHLE-HIFNOKKUSA-N
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Cite this record
CBID:125543 http://www.chembase.cn/molecule-125543.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
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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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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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14.718709
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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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-0.6243731
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LogD (pH = 7.4)
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0.027494686
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Log P
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2.8572516
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Molar Refractivity
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89.7206 cm3
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Polarizability
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34.445103 Å3
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Polar Surface Area
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46.33 Å2
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Rotatable Bonds
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3
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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