1'-(2-methyl-5-propylpyrimidin-4-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 514934
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(c1nc(ncc1CCC)C)CC2
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C20H24N4O/c1-3-6-15-13-21-14(2)22-18(15)24-11-9-20(10-12-24)16-7-4-5-8-17(16)23-19(20)25/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,23,25)
• InChIKey: MVLUIUMSJAAPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-methyl-5-propylpyrimidin-4-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(2-methyl-5-propylpyrimidin-4-yl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(2-methyl-5-propylpyrimidin-4-yl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.392035
• LogD (pH = 7.4): 4.0310855
• Log P: 4.0507536
• 摩尔折射率: 101.5292 cm^3
• 极化性: 37.263863 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: 3.38
• LOG S: -4.54
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3