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

• ChemBase编号: 334489
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(c([nH]nc1C)C)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H21N5O/c1-9-11(10(2)16-15-9)7-17-5-6-18-4-3-14-13(19)12(18)8-17/h12H,3-8H2,1-2H3,(H,14,19)(H,15,16)
• InChIKey: JWVIJHFKTQAXEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.868291
• LogD (pH = 7.4): -1.1558323
• Log P: -0.66797423
• 摩尔折射率: 74.6592 cm^3
• 极化性: 28.203573 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 0.34
• LOG S: -2.73
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2