8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 320857
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H23N5O4/c1-10-12(11(2)19-17(26)18-10)4-5-14(23)21-6-7-22-13(8-21)16(25)20(3)9-15(22)24/h13H,4-9H2,1-3H3,(H,18,19,26)
• InChIKey: VNTTZMXJKKEUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 13.3656845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4838918
• LogD (pH = 7.4): -1.4838855
• Log P: -1.4838849
• 摩尔折射率: 92.5641 cm^3
• 极化性: 35.233646 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.37
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3