ethyl 2,4-dimethyl-5-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-pyrrole-3-carboxylate

• ChemBase编号: 510585
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H24N4O5/c1-5-27-18(26)14-10(2)15(19-11(14)3)17(25)21-6-7-22-12(8-21)16(24)20(4)9-13(22)23/h12,19H,5-9H2,1-4H3
• InChIKey: ICTFPDRVHQUWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-pyrrole-3-carboxylate
• 别名: ethyl 2,4-dimethyl-5-[(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.090086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54991794
• LogD (pH = 7.4): -0.54999465
• Log P: -0.54991686
• 摩尔折射率: 97.7386 cm^3
• 极化性: 36.510124 Å^3
• 极化表面积: 103.02 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: 1
• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 4