N-(2-chloro-4,6-dimethylphenyl)-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 510315
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1c(cc(cc1C)C)Cl)C2)C
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)NC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C17H23ClN4O2/c1-11-8-12(2)15(13(18)9-11)19-17(24)22-7-6-21-5-4-20(3)16(23)14(21)10-22/h8-9,14H,4-7,10H2,1-3H3,(H,19,24)
• InChIKey: ZTMZZUKXOVHTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4,6-dimethylphenyl)-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(2-chloro-4,6-dimethylphenyl)-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-(2-chloro-4,6-dimethylphenyl)-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8486353
• LogD (pH = 7.4): 1.9599682
• Log P: 1.961594
• 摩尔折射率: 95.8049 cm^3
• 极化性: 35.957474 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.46
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1