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

• ChemBase编号: 655686
• 分子式: C15H22ClN5O2
• 平均质量: 339.82048
• 单一同位素质量: 339.14620265
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C15H22ClN5O2/c1-2-3-4-12-18-10(14(16)19-12)8-20-5-6-21-11(9-20)15(23)17-7-13(21)22/h11H,2-9H2,1H3,(H,17,23)(H,18,19)
• InChIKey: VZWOYIPUUKRNHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.054526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51819915
• LogD (pH = 7.4): -0.21517181
• Log P: -0.20854633
• 摩尔折射率: 86.4198 cm^3
• 极化性: 33.633995 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5