N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 700126
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1c3NCCCc3ccc1)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C17H20N4O3/c22-14-8-19-17(24)13-7-11(9-21(13)14)20-16(23)12-5-1-3-10-4-2-6-18-15(10)12/h1,3,5,11,13,18H,2,4,6-9H2,(H,19,24)(H,20,23)/t11-,13-/m0/s1
• InChIKey: FIHOENGEEMFOOD-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.019084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34494182
• LogD (pH = 7.4): -0.3435709
• Log P: -0.34345973
• 摩尔折射率: 88.9841 cm^3
• 极化性: 32.93453 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.09
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2