8-methyl-N-[(3-methylphenyl)methyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 575849
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C12C(=O)N(CCN1CCN(C(=O)NCc1cc(ccc1)C)C2)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C17H24N4O2/c1-13-4-3-5-14(10-13)11-18-17(23)21-9-8-20-7-6-19(2)16(22)15(20)12-21/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: BEMLOEGJKYCRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[(3-methylphenyl)methyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: 8-methyl-N-[(3-methylphenyl)methyl]-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: 8-methyl-N-(3-methylbenzyl)-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.262231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4321605
• LogD (pH = 7.4): 0.54931444
• Log P: 0.5510326
• 摩尔折射率: 89.0131 cm^3
• 极化性: 34.13349 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.67
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2