4-ethyl-N-(2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)cyclohexane-1-carboxamide

• ChemBase编号: 713555
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: N1(C(=O)CNC(=O)C2CCC(CC2)CC)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C19H34N4O2/c1-3-15-4-6-16(7-5-15)19(25)20-12-18(24)23-11-10-22-9-8-21(2)13-17(22)14-23/h15-17H,3-14H2,1-2H3,(H,20,25)
• InChIKey: OTQICNCHMQPEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-(2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)cyclohexane-1-carboxamide
• IUPAC传统名: 4-ethyl-N-(2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)cyclohexane-1-carboxamide
• 别名: 4-ethyl-N-[2-(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.390619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.437289
• LogD (pH = 7.4): 0.3087134
• Log P: 0.91087675
• 摩尔折射率: 99.185 cm^3
• 极化性: 39.00971 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.99
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4