8-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 330975
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C19H24N4O3/c1-20-6-7-22-8-9-23(12-17(22)18(20)24)19(25)16-11-13-10-14(26-3)4-5-15(13)21(16)2/h4-5,10-11,17H,6-9,12H2,1-3H3
• InChIKey: YZQZLDIEWLKKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(5-methoxy-1-methylindole-2-carbonyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.711187
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27511963
• LogD (pH = 7.4): 0.36074144
• Log P: 0.36194992
• 摩尔折射率: 98.7803 cm^3
• 极化性: 38.658108 Å^3
• 极化表面积: 58.02 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.47
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 2