8-(2,6-dimethoxypyrimidine-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 566909
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2CCC3(CN(CC3)C)CC2)nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C16H24N4O3/c1-19-7-4-16(11-19)5-8-20(9-6-16)14(21)12-10-13(22-2)18-15(17-12)23-3/h10H,4-9,11H2,1-3H3
• InChIKey: PWZDEPNDGXJKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethoxypyrimidine-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2,6-dimethoxypyrimidine-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2903047
• LogD (pH = 7.4): -0.9719079
• Log P: 1.0833541
• 摩尔折射率: 87.3436 cm^3
• 极化性: 33.111122 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.28
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3