9-(5,6-dimethylpyrimidin-4-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 577756
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2ncnc(c2C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-14-15(2)19-13-20-17(14)21-9-6-18(7-10-21)5-4-16(24)22(12-18)8-3-11-23/h13,23H,3-12H2,1-2H3
• InChIKey: YJHQAXPSLIFGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1759694
• LogD (pH = 7.4): 0.6404459
• Log P: 0.6514295
• 摩尔折射率: 95.4169 cm^3
• 极化性: 35.686615 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.33
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4