(2S)-N-(3-carbamoyl-4-fluorophenyl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 456792
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Nc2cc(C(=O)N)c(cc2)F)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C17H20FN5O3/c1-9(2)15-21-16(26-22-15)13-4-3-7-23(13)17(25)20-10-5-6-12(18)11(8-10)14(19)24/h5-6,8-9,13H,3-4,7H2,1-2H3,(H2,19,24)(H,20,25)/t13-/m0/s1
• InChIKey: ICHSUUVBYDKYOL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(3-carbamoyl-4-fluorophenyl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(3-carbamoyl-4-fluorophenyl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[3-(aminocarbonyl)-4-fluorophenyl]-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.418897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3887174
• LogD (pH = 7.4): 2.3887148
• Log P: 2.3887177
• 摩尔折射率: 94.3537 cm^3
• 极化性: 33.957115 Å^3
• 极化表面积: 114.35 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.33
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4