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

• ChemBase编号: 575181
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-13(2)18-20(26)24-11-10-23(12-16(24)19(25)22-18)21(27)28-17-9-5-7-14-6-3-4-8-15(14)17/h3-9,13,16,18H,10-12H2,1-2H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: PVPUEUSDGSWJQL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: naphthalen-1-yl (7S,9aR)-6,9-dioxo-7-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: naphthalen-1-yl (7S,9aR)-7-isopropyl-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 1-naphthyl (7S,9aR)-7-isopropyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.004554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0220644
• LogD (pH = 7.4): 2.02197
• Log P: 2.0220656
• 摩尔折射率: 101.9112 cm^3
• 极化性: 40.930588 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.38
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2