8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 759677
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC3N(CC2)CCNC3=O)cc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C16H19N7O2/c1-21-19-14(18-20-21)11-2-4-12(5-3-11)16(25)23-9-8-22-7-6-17-15(24)13(22)10-23/h2-5,13H,6-10H2,1H3,(H,17,24)
• InChIKey: JKBDEGTVWBBHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.941629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17725472
• LogD (pH = 7.4): 0.23267616
• Log P: 0.23343086
• 摩尔折射率: 114.1379 cm^3
• 极化性: 34.47255 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.19
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2