(3S,4R)-1-(2,6-dimethoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 795647
• 分子式: C20H20FNO5
• 平均质量: 373.3749032
• 单一同位素质量: 373.13255097
• SMILES: N1(C(=O)c2c(OC)cccc2OC)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)OC
• InChI: InChI=1S/C20H20FNO5/c1-26-16-4-3-5-17(27-2)18(16)19(23)22-10-14(15(11-22)20(24)25)12-6-8-13(21)9-7-12/h3-9,14-15H,10-11H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: WJHALWURVAOJKN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,6-dimethoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,6-dimethoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,6-dimethoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9326499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80758125
• LogD (pH = 7.4): -0.8145941
• Log P: 2.3818238
• 摩尔折射率: 96.2661 cm^3
• 极化性: 36.5319 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.98
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5