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

• ChemBase编号: 837042
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C16H20N4O3/c1-2-12-15(22)20-9-8-19(10-13(20)14(21)18-12)16(23)17-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,23)(H,18,21)/t12-,13+/m0/s1
• InChIKey: YCWCBDBYUCCXNP-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.091748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2980644
• LogD (pH = 7.4): 0.29798713
• Log P: 0.2980654
• 摩尔折射率: 84.72 cm^3
• 极化性: 32.08621 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.22
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1