(1R,3S)-3-({[3-(benzyloxy)phenyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 461224
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H23NO4/c23-20(17-9-10-18(12-17)21(24)25)22-13-16-7-4-8-19(11-16)26-14-15-5-2-1-3-6-15/h1-8,11,17-18H,9-10,12-14H2,(H,22,23)(H,24,25)/t17-,18+/m0/s1
• InChIKey: HFUSDKXSKKOXAJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-({[3-(benzyloxy)phenyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-({[3-(benzyloxy)phenyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[3-(benzyloxy)benzyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1594605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0192146
• LogD (pH = 7.4): 0.3157136
• Log P: 3.3763409
• Molar Refractivity: 97.8921 cm^3
• Polarizability: 38.156387 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.9
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7