2-methyl-8-[2-methyl-2-(4-methylphenoxy)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 498229
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)C(Oc1ccc(cc1)C)(C)C)C2
• Canonical SMILES: Cc1ccc(cc1)OC(C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-13-5-7-14(8-6-13)26-19(2,3)18(25)21-9-10-22-15(11-21)17(24)20(4)12-16(22)23/h5-8,15H,9-12H2,1-4H3
• InChIKey: FDPKHUNTAUOQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-methyl-2-(4-methylphenoxy)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-[2-methyl-2-(4-methylphenoxy)propanoyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[2-methyl-2-(4-methylphenoxy)propanoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.401403
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55461097
• LogD (pH = 7.4): 0.55461097
• Log P: 0.55461097
• 摩尔折射率: 95.6775 cm^3
• 极化性: 37.078506 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3