5-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 494912
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C16H23N5O3/c1-10(2)13-17-8-11(14(22)18-13)15(23)21-7-6-20-5-4-19(3)16(24)12(20)9-21/h8,10,12H,4-7,9H2,1-3H3,(H,17,18,22)
• InChIKey: VEPGXYSXXOIFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-isopropyl-5-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}-3H-pyrimidin-4-one
• 别名: 8-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 8.9523115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1585332
• LogD (pH = 7.4): -1.0444297
• Log P: -1.0319655
• 摩尔折射率: 87.7676 cm^3
• 极化性: 33.716858 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -0.36
• LOG S: -2.63
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2