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

• ChemBase编号: 738233
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C(=O)c2c(OCC)cccc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCOc1ccccc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO4/c1-2-26-18-6-4-3-5-15(18)19(23)22-11-16(17(12-22)20(24)25)13-7-9-14(21)10-8-13/h3-10,16-17H,2,11-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: DFIDLLGRWPRYGR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9514973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3402003
• LogD (pH = 7.4): -0.28992382
• Log P: 2.8963032
• 摩尔折射率: 94.5515 cm^3
• 极化性: 35.812717 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.19
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5