(3S,4S)-4-cyclopropyl-1-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 384039
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NCCc1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c18-15-4-2-1-3-12(15)7-8-19-17(23)20-9-13(11-5-6-11)14(10-20)16(21)22/h1-4,11,13-14H,5-10H2,(H,19,23)(H,21,22)/t13-,14+/m0/s1
• InChIKey: SNTDNKYNZLJIIP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-({[2-(2-fluorophenyl)ethyl]amino}carbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.110174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47627568
• LogD (pH = 7.4): -1.2122027
• Log P: 1.8803147
• 摩尔折射率: 82.8626 cm^3
• 极化性: 31.716606 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5