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

• ChemBase编号: 328829
• 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)c(c(cc3)C)C)C2
• Canonical SMILES: Cc1cc(C(=O)N[C@@H]2C[C@@H]3N(C2)C(=O)CNC3=O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O3/c1-10-4-5-14-15(6-11(2)22-18(14)12(10)3)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: ZNEVBCQSNPTAGM-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]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,7,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.01778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35517102
• LogD (pH = 7.4): 0.3649524
• Log P: 0.36517256
• 摩尔折射率: 99.4749 cm^3
• 极化性: 38.926582 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: 1.94
• LOG S: -3.53
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2