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

• ChemBase编号: 461224
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-({[3-(benzyloxy)phenyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-({[3-(benzyloxy)phenyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-({[3-(benzyloxy)benzyl]amino}carbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1594605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0192146
• LogD (pH = 7.4): 0.3157136
• Log P: 3.3763409
• 摩尔折射率: 97.8921 cm^3
• 极化性: 38.156387 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7