8-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 850287
• 分子式: C13H18ClN5O2
• 平均质量: 311.76732
• 单一同位素质量: 311.11490252
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1c(c(n[nH]1)C)Cl
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H18ClN5O2/c1-8-12(14)9(16-15-8)5-18-3-4-19-10(6-18)13(21)17(2)7-11(19)20/h10H,3-7H2,1-2H3,(H,15,16)
• InChIKey: NTRFQUWVKGIWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 13.743259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1915118
• LogD (pH = 7.4): -1.0227041
• Log P: -1.0200654
• 摩尔折射率: 78.7696 cm^3
• 极化性: 29.974993 Å^3
• 极化表面积: 72.54 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: -0.5
• LOG S: -2.36
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2