8-(4,6-dimethylpyrimidin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 585536
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCO)CCC2)nc(cc(n1)C)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2nc(C)cc(n2)C)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-13-10-14(2)19-16(18-13)21-7-3-5-17(12-21)6-4-15(23)20(11-17)8-9-22/h10,22H,3-9,11-12H2,1-2H3
• InChIKey: IWXUOTQWNADHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethylpyrimidin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4,6-dimethylpyrimidin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4,6-dimethyl-2-pyrimidinyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33343825
• LogD (pH = 7.4): 0.44797423
• Log P: 0.44965446
• 摩尔折射率: 89.5803 cm^3
• 极化性: 33.852432 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: 1.69
• LOG S: -2.96
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3