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

• ChemBase编号: 505390
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)CCO
• InChI: InChI=1S/C19H30N4O2/c1-3-4-16-20-15(2)13-17(21-16)22-9-7-19(8-10-22)6-5-18(25)23(14-19)11-12-24/h13,24H,3-12,14H2,1-2H3
• InChIKey: JVXRPFRHDFBDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(6-methyl-2-propylpyrimidin-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): 0.6270695
• LogD (pH = 7.4): 1.8310839
• Log P: 1.9294683
• 摩尔折射率: 99.3626 cm^3
• 极化性: 37.523266 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.99
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5