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

• ChemBase编号: 440906
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)N[C@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H18N4O4/c1-21-9-15(23)22-8-11(7-14(22)18(21)26)19-16(24)12-6-10-4-2-3-5-13(10)20-17(12)25/h2-6,11,14H,7-9H2,1H3,(H,19,24)(H,20,25)/t11-,14-/m0/s1
• InChIKey: DOZRBGLUNQXGJM-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-oxo-1H-quinoline-3-carboxamide
• 别名: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1734624
• LogD (pH = 7.4): -1.1734641
• Log P: -1.1734623
• 摩尔折射率: 93.8157 cm^3
• 极化性: 34.97285 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -1.87
• LOG S: -1.5
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 2