8-(2,6-dimethoxypyrimidine-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 794202
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: C12CN(C(=O)c3nc(nc(c3)OC)OC)CCN1CCNC2=O
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C14H19N5O4/c1-22-11-7-9(16-14(17-11)23-2)13(21)19-6-5-18-4-3-15-12(20)10(18)8-19/h7,10H,3-6,8H2,1-2H3,(H,15,20)
• InChIKey: CUMOGHNEFGWKHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94384
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5627091
• LogD (pH = 7.4): -0.5267339
• Log P: -0.5262531
• 摩尔折射率: 81.0379 cm^3
• 极化性: 30.740223 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.95
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3