1-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 680711
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C18H24N4O3/c1-20-14-5-3-2-4-12(14)10-13(17(20)24)18(25)22-9-8-21-7-6-19-16(23)15(21)11-22/h10,15H,2-9,11H2,1H3,(H,19,23)
• InChIKey: QUAKBXBFFWCLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 8-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.895944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89182925
• LogD (pH = 7.4): -0.80201715
• Log P: -0.8007426
• 摩尔折射率: 94.6857 cm^3
• 极化性: 35.67346 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.03
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 1