(7S,9aR)-7-(2-methylpropyl)-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 681034
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)10-14-17(24)22-9-8-21(11-15(22)16(23)20-14)18(25)19-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,25)(H,20,23)/t14-,15+/m0/s1
• InChIKey: QPICKUCJYNOKHY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-7-(2-methylpropyl)-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-7-(2-methylpropyl)-6,9-dioxo-N-phenyl-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-7-isobutyl-6,9-dioxo-N-phenyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.189791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0296524
• LogD (pH = 7.4): 1.0295907
• Log P: 1.0296532
• 摩尔折射率: 93.8696 cm^3
• 极化性: 35.752678 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: 1.95
• LOG S: -2.24
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2