ethyl 4-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 784751
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCN2C(C1)C(=O)NCC2=O)C
• InChI: InChI=1S/C17H22N4O5/c1-4-26-17(25)14-9(2)13(10(3)19-14)16(24)20-5-6-21-11(8-20)15(23)18-7-12(21)22/h11,19H,4-8H2,1-3H3,(H,18,23)
• InChIKey: SYLNTOVUNDVESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-{6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-[(6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.736095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7735952
• LogD (pH = 7.4): -0.77376974
• Log P: -0.7735929
• 摩尔折射率: 92.8419 cm^3
• 极化性: 34.686443 Å^3
• 极化表面积: 111.81 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.38
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 4