(3S,4R)-1-(2,5-difluorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 463535
• 分子式: C19H17F2NO4
• 平均质量: 361.3393864
• 单一同位素质量: 361.11256447
• SMILES: N1(C(=O)c2c(ccc(c2)F)F)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H17F2NO4/c1-26-13-4-2-3-11(7-13)15-9-22(10-16(15)19(24)25)18(23)14-8-12(20)5-6-17(14)21/h2-8,15-16H,9-10H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: UVFDSJFBBBUBDQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-difluorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,5-difluorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,5-difluorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.905309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0816177
• LogD (pH = 7.4): -0.52864367
• Log P: 2.682197
• 摩尔折射率: 90.0193 cm^3
• 极化性: 33.73852 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: 1.79
• LOG S: -3.36
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4