8-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 647275
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C17H28N6O2/c1-13-14(17(20(2)19-13)23-7-9-25-10-8-23)11-21-5-6-22-4-3-18-16(24)15(22)12-21/h15H,3-12H2,1-2H3,(H,18,24)
• InChIKey: RCFSPKUSLLFELM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.681459
• LogD (pH = 7.4): -1.0759431
• Log P: -0.7650251
• 摩尔折射率: 107.4819 cm^3
• 极化性: 36.68601 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.25
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3