N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide

• ChemBase编号: 824898
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)F)C2)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C19H24FN3O3/c1-10(2)6-15-19(26)23-9-13(8-16(23)18(25)22-15)21-17(24)12-5-4-11(3)14(20)7-12/h4-5,7,10,13,15-16H,6,8-9H2,1-3H3,(H,21,24)(H,22,25)/t13-,15+,16-/m0/s1
• InChIKey: QJSGJZREFVJRQN-IMJJTQAJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide
• 别名: 3-fluoro-N-[(3R,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.427874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.528298
• LogD (pH = 7.4): 1.5279421
• Log P: 1.5283027
• 摩尔折射率: 94.3048 cm^3
• 极化性: 35.88623 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.69
• LOG S: -2.58
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3