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

• ChemBase编号: 446106
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2nc(C)ncc2CC)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-3-15-12-19-14(2)20-17(15)21-8-6-18(7-9-21)5-4-16(24)22(13-18)10-11-23/h12,23H,3-11,13H2,1-2H3
• InChIKey: HNXNVWYVIOPRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-2-methylpyrimidin-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): 0.91413975
• LogD (pH = 7.4): 1.559517
• Log P: 1.5795773
• 摩尔折射率: 95.1854 cm^3
• 极化性: 35.687084 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: 0.95
• LOG S: -2.44
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4