7-(2-hydroxyethyl)-2-(6-methyl-2-phenylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 364062
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc(nc(c2)C)c2ccccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-16-14-18(23-19(22-16)17-6-3-2-4-7-17)25-11-9-21(15-25)8-5-10-24(12-13-26)20(21)27/h2-4,6-7,14,26H,5,8-13,15H2,1H3
• InChIKey: GIWAOIGIVGQOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(6-methyl-2-phenylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(6-methyl-2-phenylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(6-methyl-2-phenylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9843516
• LogD (pH = 7.4): 2.7154639
• Log P: 2.740821
• 摩尔折射率: 116.3722 cm^3
• 极化性: 40.49617 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: 1.69
• LOG S: -3.31
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4