2-(2-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 680735
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2C3(CC3)CCCC2)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCCC21CC2
• InChI: InChI=1S/C21H27N3O/c1-2-7-17-14-19(25)23-20(22-17)18-9-4-3-8-16(18)15-24-13-6-5-10-21(24)11-12-21/h3-4,8-9,14H,2,5-7,10-13,15H2,1H3,(H,22,23,25)
• InChIKey: SPQOINLJQVANSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-propyl-3H-pyrimidin-4-one
• 别名: 2-[2-(4-azaspiro[2.5]oct-4-ylmethyl)phenyl]-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.102415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1731274
• LogD (pH = 7.4): 2.934471
• Log P: 3.4165957
• 摩尔折射率: 102.7498 cm^3
• 极化性: 38.97921 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.57
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5