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

• ChemBase编号: 565371
• 分子式: C13H18ClN5O2
• 平均质量: 311.76732
• 单一同位素质量: 311.11490252
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H18ClN5O2/c1-8-9(12(14)17(2)16-8)6-18-3-4-19-10(7-18)13(21)15-5-11(19)20/h10H,3-7H2,1-2H3,(H,15,21)
• InChIKey: ULWDCROBUKTBMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.468995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7781627
• LogD (pH = 7.4): -1.3353362
• Log P: -1.3250558
• 摩尔折射率: 89.2125 cm^3
• 极化性: 29.900572 Å^3
• 极化表面积: 70.47 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: 0.32
• LOG S: -3.06
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2