8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 494623
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H20N4O4/c1-8-13(9(2)18-14(8)10(3)21)16(24)19-4-5-20-11(7-19)15(23)17-6-12(20)22/h11,18H,4-7H2,1-3H3,(H,17,23)
• InChIKey: WOGYQOINNNYZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.005486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5762316
• LogD (pH = 7.4): -1.5763257
• Log P: -1.5762303
• 摩尔折射率: 86.4708 cm^3
• 极化性: 32.1219 Å^3
• 极化表面积: 102.58 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: 2
• Log P: -0.39
• LOG S: -2.6
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 2