6-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 619449
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)CN(C(=O)C3)C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H20N4O3/c1-17-9-14(7-12(17)20)2-4-18(5-3-14)8-10-6-11(19)16-13(21)15-10/h6H,2-5,7-9H2,1H3,(H2,15,16,19,21)
• InChIKey: LYZWMKAYSWIKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.692969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5912905
• LogD (pH = 7.4): -1.9369823
• Log P: -1.5514071
• 摩尔折射率: 77.62 cm^3
• 极化性: 29.308935 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.59
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2