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

• ChemBase编号: 679883
• 分子式: C18H22FNO3
• 平均质量: 319.3705832
• 单一同位素质量: 319.15837179
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)CC1CCCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CC1CCCC1
• InChI: InChI=1S/C18H22FNO3/c19-14-7-5-13(6-8-14)15-10-20(11-16(15)18(22)23)17(21)9-12-3-1-2-4-12/h5-8,12,15-16H,1-4,9-11H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: AYKLZTCHDZDSIU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4017177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5705237
• LogD (pH = 7.4): -0.18615432
• Log P: 2.700527
• 摩尔折射率: 83.8455 cm^3
• 极化性: 32.390034 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: 3.3
• LOG S: -4.35
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4