8-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 369019
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(nc(cc1N1CC2N(CC1)CCNC2=O)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C16H24N6O/c1-12-10-14(19-16(18-12)21-5-2-3-6-21)22-9-8-20-7-4-17-15(23)13(20)11-22/h10,13H,2-9,11H2,1H3,(H,17,23)
• InChIKey: HLDGDWZYOJWUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.713215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0245023
• LogD (pH = 7.4): 0.4394455
• Log P: 0.85850203
• 摩尔折射率: 90.6014 cm^3
• 极化性: 33.40341 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 2.21
• LOG S: -3.39
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2