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

• ChemBase编号: 778352
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1[nH]c3c(c(=O)c1)cccc3)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H18N4O4/c1-21-9-16(24)22-8-10(6-14(22)18(21)26)19-17(25)13-7-15(23)11-4-2-3-5-12(11)20-13/h2-5,7,10,14H,6,8-9H2,1H3,(H,19,25)(H,20,23)/t10-,14+/m1/s1
• InChIKey: IWBRGRBDXCSRPK-YGRLFVJLSA-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]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.339306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7808935
• LogD (pH = 7.4): -0.8250893
• Log P: -0.78029126
• 摩尔折射率: 94.7862 cm^3
• 极化性: 34.896626 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: -0.63
• LOG S: -2.56
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 2