7-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 771298
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [nH]1c(nc(cc1=O)C)NCCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1CCNc1nc(C)cc(=O)[nH]1)COCC2
• InChI: InChI=1S/C15H22N4O3/c1-11-8-12(20)18-14(17-11)16-5-6-19-9-15(3-2-13(19)21)4-7-22-10-15/h8H,2-7,9-10H2,1H3,(H2,16,17,18,20)
• InChIKey: ZUXZCPCAPGSMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 9.102031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79706293
• LogD (pH = 7.4): -0.7650374
• Log P: -0.7568741
• 摩尔折射率: 82.1928 cm^3
• 极化性: 30.966816 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -1.88
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4