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

• ChemBase编号: 648711
• 分子式: C17H20FNO3
• 平均质量: 305.3440032
• 单一同位素质量: 305.14272173
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)C1CCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)C(=O)C1CCCC1
• InChI: InChI=1S/C17H20FNO3/c18-13-7-5-11(6-8-13)14-9-19(10-15(14)17(21)22)16(20)12-3-1-2-4-12/h5-8,12,14-15H,1-4,9-10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: UPWWOSXMTDZRDN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.334208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.319324
• LogD (pH = 7.4): -0.42590436
• Log P: 2.5119255
• 摩尔折射率: 79.2704 cm^3
• 极化性: 30.559248 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: 2.77
• LOG S: -3.79
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3