2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 564873
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(N2CC3(C(=O)N(CCC3)CCOC)CC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-14-15(2)20-18(22(3)4)21-16(14)24-10-8-19(13-24)7-6-9-23(17(19)25)11-12-26-5/h6-13H2,1-5H3
• InChIKey: FYXLCIAPXDHJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 极化性: 38.743355 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.43319255
• LogD (pH = 7.4): 1.7593546
• Log P: 2.0887918
• 摩尔折射率: 105.1281 cm^3

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.84