2-(4,6-dimethoxypyrimidin-2-yl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 685590
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc(cc(n1)OC)OC)N1CC2(C(=O)N(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-18(2,3)12-22-9-6-7-19(16(22)24)8-10-23(13-19)17-20-14(25-4)11-15(21-17)26-5/h11H,6-10,12-13H2,1-5H3
• InChIKey: BTDUEUHVNYHQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4,6-dimethoxy-2-pyrimidinyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2583396
• LogD (pH = 7.4): 3.2840133
• Log P: 3.2843509
• 摩尔折射率: 101.4055 cm^3
• 极化性: 38.43631 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.62
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5