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

• ChemBase编号: 417907
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2c(nc(nc2)N(C)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H29N5O3/c1-14-15(12-20-18(21-14)22(2)3)16(25)24-9-7-19(13-24)6-5-8-23(17(19)26)10-11-27-4/h12H,5-11,13H2,1-4H3
• InChIKey: QOBLEFDDUSCCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-7-(2-methoxyethyl)-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): 0.16989142
• LogD (pH = 7.4): 0.17084923
• Log P: 0.17086147
• 摩尔折射率: 104.2166 cm^3
• 极化性: 38.717598 Å^3
• 极化表面积: 78.87 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: 0.37
• LOG S: -2.25
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5