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

• ChemBase编号: 741770
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCO)CC2)cc(nc1C(C)C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2cc(C)nc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-14(2)18-20-15(3)12-16(21-18)22-8-6-19(7-9-22)5-4-17(25)23(13-19)10-11-24/h12,14,24H,4-11,13H2,1-3H3
• InChIKey: HWVDUVYOLYSZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(2-isopropyl-6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(2-isopropyl-6-methylpyrimidin-4-yl)-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): 0.8662789
• LogD (pH = 7.4): 1.9721111
• Log P: 2.0458906
• 摩尔折射率: 99.3361 cm^3
• 极化性: 37.522945 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: 1.3
• LOG S: -2.84
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4