(1R,3S)-3-{[(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 825196
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C21H24N2O4/c1-27-19-9-5-15(6-10-19)13-23(14-18-4-2-3-11-22-18)20(24)16-7-8-17(12-16)21(25)26/h2-6,9-11,16-17H,7-8,12-14H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: YODCLFHTHAMWKJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-{[(4-methoxybenzyl)(pyridin-2-ylmethyl)amino]carbonyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.72403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.890527
• LogD (pH = 7.4): -0.7225613
• Log P: 1.7908938
• Molar Refractivity: 100.1097 cm^3
• Polarizability: 39.11065 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -1.75
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 7