1'-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 589950
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cc(c(cc1)OCC)CO)CC2
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H26N2O3/c1-2-27-20-8-7-16(13-17(20)15-25)14-24-11-9-22(10-12-24)18-5-3-4-6-19(18)23-21(22)26/h3-8,13,25H,2,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: CLEQTUORIRFZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[4-ethoxy-3-(hydroxymethyl)benzyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.220788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31683028
• LogD (pH = 7.4): 1.431864
• Log P: 2.5704145
• 摩尔折射率: 107.8256 cm^3
• 极化性: 40.885334 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5