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

• ChemBase编号: 458265
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2ncnc(c2C)C)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-13-14(2)18-12-19-16(13)20-7-5-17(6-8-20)4-3-15(23)21(11-17)9-10-22/h12,22H,3-11H2,1-2H3
• InChIKey: BMNGJYWOESAOID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11600979
• LogD (pH = 7.4): 0.5804861
• Log P: 0.5914697
• 摩尔折射率: 90.5515 cm^3
• 极化性: 33.849968 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3