(1R,3S)-3-{[(2,3-difluoro-4-methoxyphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 772205
• 分子式: C15H17F2NO4
• 平均质量: 313.2965864
• 单一同位素质量: 313.11256447
• SMILES: c1(c(c(CNC(=O)[C@@H]2C[C@H](C(=O)O)CC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)[C@H]1CC[C@H](C1)C(=O)O
• InChI: InChI=1S/C15H17F2NO4/c1-22-11-5-4-10(12(16)13(11)17)7-18-14(19)8-2-3-9(6-8)15(20)21/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19)(H,20,21)/t8-,9+/m0/s1
• InChIKey: CSEUXYWRPZDTMT-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(2,3-difluoro-4-methoxyphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(2,3-difluoro-4-methoxyphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(2,3-difluoro-4-methoxybenzyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7810767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21679366
• LogD (pH = 7.4): -1.3337009
• Log P: 1.9372715
• 摩尔折射率: 73.7123 cm^3
• 极化性: 28.12748 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.21
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5