N-[4-(dimethylamino)phenyl]-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 838815
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1ccc(N(C)C)cc1)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H25N5O2/c1-19(2)14-6-4-13(5-7-14)18-17(24)22-11-10-21-9-8-20(3)16(23)15(21)12-22/h4-7,15H,8-12H2,1-3H3,(H,18,24)
• InChIKey: HELGJCYTECGLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethylamino)phenyl]-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-[4-(dimethylamino)phenyl]-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-[4-(dimethylamino)phenyl]-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.925533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2727435
• LogD (pH = 7.4): 0.43637705
• Log P: 0.4387504
• 摩尔折射率: 95.3463 cm^3
• 极化性: 35.346508 Å^3
• 极化表面积: 59.13 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: 1.48
• LOG S: -2.88
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2