1'-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 658579
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)C(c1ccc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C21H22N2O4/c1-27-15-8-6-14(7-9-15)18(24)19(25)23-12-10-21(11-13-23)16-4-2-3-5-17(16)22-20(21)26/h2-9,18,24H,10-13H2,1H3,(H,22,26)
• InChIKey: XAAREIQBAFCXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[hydroxy(4-methoxyphenyl)acetyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.3913145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6025589
• LogD (pH = 7.4): 1.6025546
• Log P: 1.6025589
• 摩尔折射率: 101.9798 cm^3
• 极化性: 38.73936 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.9
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3