(1R,3S)-3-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 401992
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)[C@@H]2C[C@H](C(=O)O)CC2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O3/c25-20(15-9-10-16(11-15)21(26)27)22-12-13-5-7-14(8-6-13)19-23-17-3-1-2-4-18(17)24-19/h1-4,13-16H,5-12H2,(H,22,25)(H,23,24)(H,26,27)/t13?,14?,15-,16+/m0/s1
• InChIKey: FHGLYGUQDOSBLA-SSHXOBKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-[({[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}amino)carbonyl]cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3334317
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5405765
• LogD (pH = 7.4): 0.3324172
• Log P: 1.6072757
• Molar Refractivity: 100.9541 cm^3
• Polarizability: 40.605507 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.97
• LOG S: -3.58
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5