phenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 485428
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C(=O)Oc1ccccc1)C2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-13(2)11-15-18(24)22-10-9-21(12-16(22)17(23)20(15)3)19(25)26-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NSXHXOCDSZAGOW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: phenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: phenyl (7S,9aR)-8-methyl-7-(2-methylpropyl)-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• 别名: phenyl (7S,9aR)-7-isobutyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 17.296103
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6228799
• LogD (pH = 7.4): 1.6228799
• Log P: 1.6228799
• 摩尔折射率: 95.0357 cm^3
• 极化性: 37.14784 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 3.08
• LOG S: -1.96
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3