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(1S,3R)-3-amino-N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)cyclopentane-1-carboxamide
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ChemBase ID:
360466
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Molecular Formular:
C18H26N4O2
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Molecular Mass:
330.42464
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Monoisotopic Mass:
330.20557609
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SMILES and InChIs
SMILES:
c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)[C@@H]1C[C@H](N)CC1)C)CC
Canonical SMILES:
CCn1c(=O)n(c2c1cc(NC(=O)[C@H]1CC[C@H](C1)N)c(c2)C)CC
InChI:
InChI=1S/C18H26N4O2/c1-4-21-15-8-11(3)14(10-16(15)22(5-2)18(21)24)20-17(23)12-6-7-13(19)9-12/h8,10,12-13H,4-7,9,19H2,1-3H3,(H,20,23)/t12-,13+/m0/s1
InChIKey:
GYWRNDFAMYJULS-QWHCGFSZSA-N
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Cite this record
CBID:360466 http://www.chembase.cn/molecule-360466.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,3R)-3-amino-N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)cyclopentane-1-carboxamide
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IUPAC Traditional name
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(1S,3R)-3-amino-N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)cyclopentane-1-carboxamide
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Synonyms
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(1S*,3R*)-3-amino-N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)cyclopentanecarboxamide
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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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13.943293
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-1.1490215
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LogD (pH = 7.4)
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-0.7447403
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Log P
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1.875489
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Molar Refractivity
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95.5562 cm3
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Polarizability
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35.935143 Å3
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Polar Surface Area
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78.67 Å2
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Rotatable Bonds
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4
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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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2
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Log P
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1.99
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LOG S
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-3.31
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Polar Surface Area
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82.05 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent