N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 682815
• 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)ccc(c3)CC)C2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C20H22N4O3/c1-3-12-4-5-16-14(7-12)15(6-11(2)22-16)19(26)23-13-8-17-20(27)21-9-18(25)24(17)10-13/h4-7,13,17H,3,8-10H2,1-2H3,(H,21,27)(H,23,26)/t13-,17+/m1/s1
• InChIKey: YIEPTMROMITDQG-DYVFJYSZSA-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]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-ethyl-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.991119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29092294
• LogD (pH = 7.4): 0.29615283
• Log P: 0.29631984
• 摩尔折射率: 99.0347 cm^3
• 极化性: 39.002155 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.6
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3