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

• ChemBase编号: 846649
• 分子式: C20H18FNO5
• 平均质量: 371.3590232
• 单一同位素质量: 371.1169009
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18FNO5/c1-11-2-3-13(6-16(11)21)19(23)22-8-14(15(9-22)20(24)25)12-4-5-17-18(7-12)27-10-26-17/h2-7,14-15H,8-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: SMCPBHRPZAWQQV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7172756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0516986
• LogD (pH = 7.4): -0.46461213
• Log P: 2.8338213
• 摩尔折射率: 94.1478 cm^3
• 极化性: 35.743465 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: 2.5
• LOG S: -4.04
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3