(3S,4R)-1-(5-chloro-2-fluorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 642406
• 分子式: C18H14ClF2NO3
• 平均质量: 365.7584664
• 单一同位素质量: 365.06302743
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C18H14ClF2NO3/c19-11-3-6-16(21)13(7-11)17(23)22-8-14(15(9-22)18(24)25)10-1-4-12(20)5-2-10/h1-7,14-15H,8-9H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: QIECCUUXCPWRET-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.790612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7326485
• LogD (pH = 7.4): 0.17724378
• Log P: 3.443913
• 摩尔折射率: 88.3609 cm^3
• 极化性: 33.129375 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.87
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3