(3S,4R)-4-(3-fluorophenyl)-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 488169
• 分子式: C19H15F4NO3
• 平均质量: 381.3209128
• 单一同位素质量: 381.09880623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cc(c(c(c1)F)F)F)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C19H15F4NO3/c20-12-3-1-2-11(7-12)13-8-24(9-14(13)19(26)27)17(25)6-10-4-15(21)18(23)16(22)5-10/h1-5,7,13-14H,6,8-9H2,(H,26,27)/t13-,14+/m0/s1
• InChIKey: MWPTXKQAJGKLKF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7843168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3880924
• LogD (pH = 7.4): -0.16407749
• Log P: 3.1054375
• 摩尔折射率: 88.0403 cm^3
• 极化性: 32.796337 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.53
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4