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(2S,4S,5R)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
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ChemBase ID:
370892
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Molecular Formular:
C23H35N3O3
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Molecular Mass:
401.5423
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Monoisotopic Mass:
401.267842
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SMILES and InChIs
SMILES:
[C@]1(N([C@H]([C@@H](C(=O)NC2CCCCCC2)C1)c1cnccc1)C)(C(=O)O)CC(C)C
Canonical SMILES:
CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NC1CCCCCC1)C(=O)O)C
InChI:
InChI=1S/C23H35N3O3/c1-16(2)13-23(22(28)29)14-19(20(26(23)3)17-9-8-12-24-15-17)21(27)25-18-10-6-4-5-7-11-18/h8-9,12,15-16,18-20H,4-7,10-11,13-14H2,1-3H3,(H,25,27)(H,28,29)/t19-,20-,23-/m0/s1
InChIKey:
RIDLVEUUHVKIFJ-JTAQYXEDSA-N
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Cite this record
CBID:370892 http://www.chembase.cn/molecule-370892.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S,5R)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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(2S,4S,5R)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
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Synonyms
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(2S*,4S*,5R*)-4-[(cycloheptylamino)carbonyl]-2-isobutyl-1-methyl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
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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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1.4770628
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.84697324
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LogD (pH = 7.4)
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0.8472457
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Log P
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0.84762263
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Molar Refractivity
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112.2918 cm3
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Polarizability
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44.363674 Å3
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Polar Surface Area
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82.53 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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3.3
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LOG S
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-5.72
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Polar Surface Area
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82.53 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent