1'-(6-methyl-2-propylpyrimidin-4-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 372886
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1nc(nc(c1)C)CCC)CCC2
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H24N4O/c1-3-7-17-21-14(2)12-18(23-17)24-11-6-10-20(13-24)15-8-4-5-9-16(15)22-19(20)25/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: UWIHCNIURXCRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(6-methyl-2-propylpyrimidin-4-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(6-methyl-2-propylpyrimidin-4-yl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(6-methyl-2-propylpyrimidin-4-yl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8341634
• LogD (pH = 7.4): 4.0303745
• Log P: 4.126345
• 摩尔折射率: 100.9514 cm^3
• 极化性: 37.262424 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3