(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 467621
• 分子式: C18H16F2N2O4
• 平均质量: 362.3274464
• 单一同位素质量: 362.10781344
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)F)F
• InChI: InChI=1S/C18H16F2N2O4/c1-26-14-3-2-13(19)16(20)15(14)17(23)22-8-11(12(9-22)18(24)25)10-4-6-21-7-5-10/h2-7,11-12H,8-9H2,1H3,(H,24,25)/t11-,12+/m0/s1
• InChIKey: CDQNZIMMSYAYOG-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.646938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10616035
• LogD (pH = 7.4): -1.6633005
• Log P: 0.44013178
• 摩尔折射率: 87.8624 cm^3
• 极化性: 32.905365 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.08
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4