2-methyl-8-[(1-methyl-1H-imidazol-5-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 697185
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1n(cnc1)C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cncn1C
• InChI: InChI=1S/C13H21N5O/c1-15-3-5-18-6-4-17(9-12(18)13(15)19)8-11-7-14-10-16(11)2/h7,10,12H,3-6,8-9H2,1-2H3
• InChIKey: AGCYCFRICJERNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.987759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2708302
• LogD (pH = 7.4): -1.386044
• Log P: -1.0542065
• 摩尔折射率: 73.8563 cm^3
• 极化性: 28.287058 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 0.39
• LOG S: -1.46
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2