N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5,7-trimethylquinoline-4-carboxamide

• ChemBase编号: 480824
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c3c(nc(c1)C)cc(cc3C)C)C2
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C20H22N4O3/c1-10-4-11(2)18-14(6-12(3)22-15(18)5-10)19(26)23-13-7-16-20(27)21-8-17(25)24(16)9-13/h4-6,13,16H,7-9H2,1-3H3,(H,21,27)(H,23,26)/t13-,16+/m1/s1
• InChIKey: QHSKRFJTBCOMEV-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5,7-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,5,7-trimethylquinoline-4-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5,7-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.941657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33576623
• LogD (pH = 7.4): 0.36467865
• Log P: 0.36517256
• 摩尔折射率: 99.4749 cm^3
• 极化性: 38.92554 Å^3
• 极化表面积: 91.4 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: 1.99
• LOG S: -3.57
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2