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

• ChemBase编号: 694756
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCO)CC2)nc(cc(n1)C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2nc(C)cc(n2)C)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-13-11-14(2)19-16(18-13)20-7-5-17(6-8-20)4-3-15(23)21(12-17)9-10-22/h11,22H,3-10,12H2,1-2H3
• InChIKey: NMBDGYNGWUXMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,6-dimethylpyrimidin-2-yl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4,6-dimethylpyrimidin-2-yl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4,6-dimethylpyrimidin-2-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): 0.1761622
• LogD (pH = 7.4): 0.29204416
• Log P: 0.293747
• 摩尔折射率: 89.7343 cm^3
• 极化性: 33.852444 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: 1.56
• LOG S: -2.85
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3