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

• ChemBase编号: 529511
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)C(=O)Nc2c3cccc2)cc(c1)OC
• InChI: InChI=1S/C21H24N2O3/c1-25-16-11-15(12-17(13-16)26-2)14-23-9-7-21(8-10-23)18-5-3-4-6-19(18)22-20(21)24/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
• InChIKey: KWQWTIPCUWANBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.051775802
• LogD (pH = 7.4): 1.8190881
• Log P: 2.823285
• 摩尔折射率: 102.7243 cm^3
• 极化性: 39.10588 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4