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1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethan-1-one hydrochloride
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ChemBase ID:
195493
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Molecular Formular:
C17H27ClN2O
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Molecular Mass:
310.86208
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Monoisotopic Mass:
310.18119117
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SMILES and InChIs
SMILES:
N1([C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)C(=O)C.Cl
Canonical SMILES:
CC(=O)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31.Cl
InChI:
InChI=1S/C17H26N2O.ClH/c1-12(20)19-8-4-5-13-9-14-10-15(17(13)19)11-18-7-3-2-6-16(14)18;/h9,14-17H,2-8,10-11H2,1H3;1H/t14?,15?,16-,17-;/m1./s1
InChIKey:
SKYLNNLYHBJBFX-JJPVKZBBSA-N
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Cite this record
CBID:195493 http://www.chembase.cn/molecule-195493.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethan-1-one hydrochloride
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IUPAC Traditional name
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1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone hydrochloride
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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-2.1416416
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LogD (pH = 7.4)
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-0.91252023
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Log P
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1.2603191
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Molar Refractivity
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81.367 cm3
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Polarizability
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31.620512 Å3
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Polar Surface Area
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23.55 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent