N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 320911
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C19H24N4O3/c1-22-5-6-23-10-12(7-13(23)11-22)21-19(25)16-9-20-17-4-3-14(26-2)8-15(17)18(16)24/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,20,24)(H,21,25)/t12-,13-/m0/s1
• InChIKey: IDVUIRLRAZFBJK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
• 别名: 6-methoxy-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.274024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8403394
• LogD (pH = 7.4): -0.19194284
• Log P: -0.005715385
• 摩尔折射率: 100.5811 cm^3
• 极化性: 37.974854 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3