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

• ChemBase编号: 579302
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2nc(C)nc(c2C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-13-14(2)19-15(3)20-17(13)22-8-4-6-18(12-22)7-5-16(24)21(11-18)9-10-23/h23H,4-12H2,1-3H3
• InChIKey: QIWGJCLHMPJBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2,5,6-trimethyl-4-pyrimidinyl)-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): 0.22606587
• LogD (pH = 7.4): 1.4131147
• Log P: 1.5060056
• 摩尔折射率: 95.0219 cm^3
• 极化性: 35.611187 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: 0.96
• LOG S: -2.44
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3