(1R,3S)-3-{[(5-chloro-2-ethoxyphenyl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 372563
• 分子式: C17H22ClNO4
• 平均质量: 339.81388
• 单一同位素质量: 339.12373587
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OCC)C)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)C)Cl
• InChI: InChI=1S/C17H22ClNO4/c1-3-23-15-7-6-14(18)9-13(15)10-19(2)16(20)11-4-5-12(8-11)17(21)22/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,21,22)/t11-,12+/m0/s1
• InChIKey: CSWGREOUBPLKTQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(5-chloro-2-ethoxyphenyl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(5-chloro-2-ethoxyphenyl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(5-chloro-2-ethoxybenzyl)(methyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8928123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2237657
• LogD (pH = 7.4): -0.38089693
• Log P: 2.8363965
• 摩尔折射率: 87.7296 cm^3
• 极化性: 34.166878 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.69
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6