8-(3-chloropyridin-2-yl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 733971
• 分子式: C13H17ClN4O
• 平均质量: 280.75328
• 单一同位素质量: 280.10908886
• SMILES: C12C(=O)N(CCN1CCN(C2)c1ncccc1Cl)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1ncccc1Cl
• InChI: InChI=1S/C13H17ClN4O/c1-16-5-6-17-7-8-18(9-11(17)13(16)19)12-10(14)3-2-4-15-12/h2-4,11H,5-9H2,1H3
• InChIKey: JUAQVVOIFXYPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloropyridin-2-yl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(3-chloropyridin-2-yl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(3-chloropyridin-2-yl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.76806
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9963431
• LogD (pH = 7.4): 1.0670899
• Log P: 1.0680633
• 摩尔折射率: 74.9746 cm^3
• 极化性: 28.49829 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.36
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1