8-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 672151
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCN3C(C1)C(=O)N(CC3)C)c(n2C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-17(14-10-13(24)4-5-15(14)21(12)3)19(26)23-9-8-22-7-6-20(2)18(25)16(22)11-23/h4-5,10,16,24H,6-9,11H2,1-3H3
• InChIKey: OCQBROGLDOOCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 9.499618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3642333
• LogD (pH = 7.4): 0.4902724
• Log P: 0.49561605
• 摩尔折射率: 99.5702 cm^3
• 极化性: 38.508324 Å^3
• 极化表面积: 69.02 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.15
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 1