(1R,3S)-3-{[(3-chloro-2-methylphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 703546
• 分子式: C15H18ClNO3
• 平均质量: 295.76132
• 单一同位素质量: 295.09752112
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCc1cccc(c1C)Cl
• InChI: InChI=1S/C15H18ClNO3/c1-9-12(3-2-4-13(9)16)8-17-14(18)10-5-6-11(7-10)15(19)20/h2-4,10-11H,5-8H2,1H3,(H,17,18)(H,19,20)/t10-,11+/m0/s1
• InChIKey: OCCPAVXLKDMPFZ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(3-chloro-2-methylphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(3-chloro-2-methylphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(3-chloro-2-methylbenzyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.070106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4847018
• LogD (pH = 7.4): -0.19048573
• Log P: 2.927005
• 摩尔折射率: 76.6623 cm^3
• 极化性: 29.72219 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.05
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4