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

• ChemBase编号: 444299
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C17H21N3O4/c1-2-6-13-16(22)20-10-9-19(11-14(20)15(21)18-13)17(23)24-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: TYWCQJHQPFLALQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.964816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1121833
• LogD (pH = 7.4): 1.1120799
• Log P: 1.1121846
• 摩尔折射率: 85.5904 cm^3
• 极化性: 33.48258 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2