1,3-dimethyl-6-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 712509
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: CN1CCN2C(C1=O)CN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H21N5O4/c1-16-4-5-19-6-7-20(9-11(19)13(16)22)14(23)10-8-12(21)18(3)15(24)17(10)2/h8,11H,4-7,9H2,1-3H3
• InChIKey: QDPWLCDZMFIMMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.711552
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2448406
• LogD (pH = 7.4): -2.1355467
• Log P: -2.133959
• 摩尔折射率: 86.2102 cm^3
• 极化性: 32.42724 Å^3
• 极化表面积: 84.48 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.64
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 1