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(1R,2R,6S,7S)-N-(8-chloroquinolin-5-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
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ChemBase ID:
410094
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Molecular Formular:
C18H18ClN3O2
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Molecular Mass:
343.80742
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Monoisotopic Mass:
343.10875451
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SMILES and InChIs
SMILES:
N1(C(=O)Nc2c3c(nccc3)c(cc2)Cl)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
Canonical SMILES:
O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Nc1ccc(c2c1cccn2)Cl
InChI:
InChI=1S/C18H18ClN3O2/c19-13-3-4-14(10-2-1-7-20-17(10)13)21-18(23)22-8-11-12(9-22)16-6-5-15(11)24-16/h1-4,7,11-12,15-16H,5-6,8-9H2,(H,21,23)/t11-,12+,15+,16-
InChIKey:
FILPQRZUIUQROS-CRJCFHLZSA-N
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Cite this record
CBID:410094 http://www.chembase.cn/molecule-410094.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,6S,7S)-N-(8-chloroquinolin-5-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
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IUPAC Traditional name
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(1R,2R,6S,7S)-N-(8-chloroquinolin-5-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide
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Synonyms
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(1R*,2R*,6S*,7S*)-N-(8-chloroquinolin-5-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.656711
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.1184466
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LogD (pH = 7.4)
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2.1189873
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Log P
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2.1189966
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Molar Refractivity
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91.6325 cm3
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Polarizability
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36.24587 Å3
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Polar Surface Area
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54.46 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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H Acceptors
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3
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H Donor
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1
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Log P
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1.03
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LOG S
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-2.59
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Polar Surface Area
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54.46 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent