(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,6-difluorobenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 644443
• 分子式: C19H15F2NO5
• 平均质量: 375.3229064
• 单一同位素质量: 375.09182903
• SMILES: N1(C(=O)c2c(F)cccc2F)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H15F2NO5/c20-13-2-1-3-14(21)17(13)18(23)22-7-11(12(8-22)19(24)25)10-4-5-15-16(6-10)27-9-26-15/h1-6,11-12H,7-9H2,(H,24,25)/t11-,12+/m0/s1
• InChIKey: PTSZQBLZJVSCPK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,6-difluorobenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,6-difluorobenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(2,6-difluorobenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6949482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6594141
• LogD (pH = 7.4): -0.8443999
• Log P: 2.4631019
• 摩尔折射率: 89.323 cm^3
• 极化性: 33.775364 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3