(7S,9aR)-7-[(4-chlorophenyl)methyl]-N-cyclohexyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 338378
• 分子式: C21H27ClN4O3
• 平均质量: 418.91708
• 单一同位素质量: 418.17716842
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)NC1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)Cl)C(=O)N2[C@@H]1CN(CC2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H27ClN4O3/c22-15-8-6-14(7-9-15)12-17-20(28)26-11-10-25(13-18(26)19(27)24-17)21(29)23-16-4-2-1-3-5-16/h6-9,16-18H,1-5,10-13H2,(H,23,29)(H,24,27)/t17-,18+/m0/s1
• InChIKey: KBNSPEYOEXDAAT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-7-[(4-chlorophenyl)methyl]-N-cyclohexyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-7-[(4-chlorophenyl)methyl]-N-cyclohexyl-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-7-(4-chlorobenzyl)-N-cyclohexyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.53405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8176123
• LogD (pH = 7.4): 1.8173337
• Log P: 1.8176161
• 摩尔折射率: 109.0756 cm^3
• 极化性: 42.452568 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.2
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3