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

• ChemBase编号: 563482
• 分子式: C14H15F2NO3
• 平均质量: 283.2706064
• 单一同位素质量: 283.10199979
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2NO3/c15-11-4-1-8(5-12(11)16)7-17-13(18)9-2-3-10(6-9)14(19)20/h1,4-5,9-10H,2-3,6-7H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1
• InChIKey: IBTVLQUKYWSJOJ-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8921285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48165673
• LogD (pH = 7.4): -1.122699
• Log P: 2.0949428
• 摩尔折射率: 67.2491 cm^3
• 极化性: 25.566156 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: 0.94
• LOG S: -2.07
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4