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

• ChemBase编号: 852253
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C15H17N3O4/c1-10-14(20)18-8-7-17(9-12(18)13(19)16-10)15(21)22-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)/t10-,12-/m1/s1
• InChIKey: HVYQUUCUCYZTQO-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.879815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14509201
• LogD (pH = 7.4): 0.14496619
• Log P: 0.14509362
• 摩尔折射率: 76.4654 cm^3
• 极化性: 29.823086 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.04
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2