(3S,4S)-4-cyclopropyl-1-(2,3-difluoro-6-methoxybenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 726675
• 分子式: C16H17F2NO4
• 平均质量: 325.3072864
• 单一同位素质量: 325.11256447
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)F)F
• InChI: InChI=1S/C16H17F2NO4/c1-23-12-5-4-11(17)14(18)13(12)15(20)19-6-9(8-2-3-8)10(7-19)16(21)22/h4-5,8-10H,2-3,6-7H2,1H3,(H,21,22)/t9-,10+/m0/s1
• InChIKey: QKJRSGBDPWCALE-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2,3-difluoro-6-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2,3-difluoro-6-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2,3-difluoro-6-methoxybenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.782279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.096941076
• LogD (pH = 7.4): -1.4541765
• Log P: 1.816255
• 摩尔折射率: 77.2717 cm^3
• 极化性: 29.049572 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.5
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4