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

• ChemBase编号: 635583
• 分子式: C17H22ClNO4
• 平均质量: 339.81388
• 单一同位素质量: 339.12373587
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CCOC)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClNO4/c1-23-9-8-19(11-14-4-2-3-5-15(14)18)16(20)12-6-7-13(10-12)17(21)22/h2-5,12-13H,6-11H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: JYKXUDNSHXUIEY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.063894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1420339
• LogD (pH = 7.4): -0.5310038
• Log P: 2.590284
• 摩尔折射率: 87.5613 cm^3
• 极化性: 34.191746 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7