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

• ChemBase编号: 736836
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)15-17(23)21-9-8-20(10-14(21)16(22)19-15)18(24)25-13-6-4-12(3)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: ADLJPIYTTQYVIF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenyl (7S,9aR)-6,9-dioxo-7-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-methylphenyl (7S,9aR)-7-isopropyl-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-methylphenyl (7S,9aR)-7-isopropyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.945479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5460088
• LogD (pH = 7.4): 1.5459007
• Log P: 1.5460103
• 摩尔折射率: 90.5022 cm^3
• 极化性: 35.239655 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: 2.46
• LOG S: -1.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2