N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 326992
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)C(n1cccc1)(C)C)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C16H22N4O3/c1-16(2,19-6-4-5-7-19)15(23)17-11-8-12-14(22)18(3)10-13(21)20(12)9-11/h4-7,11-12H,8-10H2,1-3H3,(H,17,23)/t11-,12+/m1/s1
• InChIKey: FIZCSDDYOCTHHS-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]-2-methyl-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-methyl-2-(pyrrol-1-yl)propanamide
• 别名: 2-methyl-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.15109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6015282
• LogD (pH = 7.4): -0.6015283
• Log P: -0.6015282
• 摩尔折射率: 83.4675 cm^3
• 极化性: 32.357224 Å^3
• 极化表面积: 74.65 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: 3
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.65
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3