(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,4-dichloro-5-fluorophenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 588979
• 分子式: C16H15Cl2FN4O2
• 平均质量: 385.2203032
• 单一同位素质量: 384.05560932
• SMILES: n1c(onc1C1CC1)[C@H]1N(C(=O)Nc2cc(c(cc2Cl)Cl)F)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C1CC1)Nc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C16H15Cl2FN4O2/c17-9-6-10(18)12(7-11(9)19)20-16(24)23-5-1-2-13(23)15-21-14(22-25-15)8-3-4-8/h6-8,13H,1-5H2,(H,20,24)/t13-/m0/s1
• InChIKey: WHBUUGSTUQDTDL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,4-dichloro-5-fluorophenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,4-dichloro-5-fluorophenyl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,4-dichloro-5-fluorophenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.777884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2689867
• LogD (pH = 7.4): 4.2689695
• Log P: 4.2689867
• 摩尔折射率: 93.0827 cm^3
• 极化性: 34.265667 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.99
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3