1'-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 499250
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H24N4O2/c1-13-16-11-15(27-19(16)23-14(2)22-13)12-25-9-7-21(8-10-25)17-5-3-4-6-18(17)24-20(21)26/h3-6,15H,7-12H2,1-2H3,(H,24,26)
• InChIKey: WEWFPJMMGNNJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18337777
• LogD (pH = 7.4): 1.6368665
• Log P: 2.606173
• 摩尔折射率: 104.911 cm^3
• 极化性: 39.37215 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.85
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2