N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-N'-(3-ethylphenyl)butanediamide

• ChemBase编号: 715921
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N[C@H]1CN2[C@@H](C1)C(=O)NCC2=O
• InChI: InChI=1S/C19H24N4O4/c1-2-12-4-3-5-13(8-12)21-16(24)6-7-17(25)22-14-9-15-19(27)20-10-18(26)23(15)11-14/h3-5,8,14-15H,2,6-7,9-11H2,1H3,(H,20,27)(H,21,24)(H,22,25)/t14-,15+/m1/s1
• InChIKey: JPVIWWASIVGOGC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-N'-(3-ethylphenyl)butanediamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-N'-(3-ethylphenyl)succinamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3-ethylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.101018
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.58771574
• LogD (pH = 7.4): -0.5877914
• Log P: -0.5877148
• 摩尔折射率: 99.022 cm^3
• 极化性: 37.62418 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.54
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6