6-methyl-5-(2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 857997
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N5O4/c1-9-10(13(22)17-15(24)16-9)7-12(21)20-6-5-19-4-3-18(2)14(23)11(19)8-20/h11H,3-8H2,1-2H3,(H2,16,17,22,24)
• InChIKey: FNQDVJZFIVKCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[2-(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.93778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6231241
• LogD (pH = 7.4): -2.4902387
• Log P: -2.4869876
• 摩尔折射率: 85.5541 cm^3
• 极化性: 32.42724 Å^3
• 极化表面积: 102.06 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.11
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 2