4-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 428181
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)N1CCCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)12-15-13-16(22-18(25)21-15)17(24)23-10-3-4-19(7-11-23)5-8-20-9-6-19/h13-14,20H,3-12H2,1-2H3,(H,21,22,25)
• InChIKey: CRZDNFYWCQOPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.549085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8185606
• LogD (pH = 7.4): -1.2456518
• Log P: 0.6119706
• 摩尔折射率: 99.4554 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3