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

• ChemBase编号: 508495
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1cc(c(cc1C)C)C)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1cc(C)c(cc1C)C)cccc2
• InChI: InChI=1S/C22H24N2O2/c1-14-11-16(3)17(12-15(14)2)20(25)24-10-6-9-22(13-24)18-7-4-5-8-19(18)23-21(22)26/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3,(H,23,26)
• InChIKey: UIOPHCNYURELQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.191395
• LogD (pH = 7.4): 4.1913943
• Log P: 4.191395
• 摩尔折射率: 105.0966 cm^3
• 极化性: 38.83141 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1