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164251403 molecular structure
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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

ChemBase ID: 195493
Molecular Formular: C17H27ClN2O
Molecular Mass: 310.86208
Monoisotopic Mass: 310.18119117
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

Cite this record

CBID:195493 http://www.chembase.cn/molecule-195493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethan-1-one hydrochloride
IUPAC Traditional name
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone hydrochloride
PubChem SID
164251403
PubChem CID
52993822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52993822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1416416  LogD (pH = 7.4) -0.91252023 
Log P 1.2603191  Molar Refractivity 81.367 cm3
Polarizability 31.620512 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Description
Conformers expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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