N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-N'-(4-fluorophenyl)ethanediamide

• ChemBase编号: 652630
• 分子式: C16H17FN4O4
• 平均质量: 348.3289832
• 单一同位素质量: 348.12338326
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)C(=O)Nc1ccc(F)cc1)C2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C16H17FN4O4/c1-20-8-13(22)21-7-11(6-12(21)16(20)25)19-15(24)14(23)18-10-4-2-9(17)3-5-10/h2-5,11-12H,6-8H2,1H3,(H,18,23)(H,19,24)/t11-,12+/m1/s1
• InChIKey: QBMPMNRKOLXRHF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-N'-(4-fluorophenyl)ethanediamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-N'-(4-fluorophenyl)ethanediamide
• 别名: N-(4-fluorophenyl)-N'-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]ethanediamide

理论计算性质

JChem

• Acid pKa: 11.079211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0445964
• LogD (pH = 7.4): -1.0446786
• Log P: -1.0445955
• 摩尔折射率: 85.3945 cm^3
• 极化性: 31.984072 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -1.04
• LOG S: -2.16
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3