N-(4-methylphenyl)-2-oxo-2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}acetamide

• ChemBase编号: 566439
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)C(=O)Nc1ccc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-7-9-15(10-8-14)22-18(25)19(26)24-12-4-11-21(13-24)16-5-2-3-6-17(16)23-20(21)27/h2-3,5-10H,4,11-13H2,1H3,(H,22,25)(H,23,27)
• InChIKey: DHAIKUBNURMMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-2-oxo-2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}acetamide
• IUPAC传统名: N-(4-methylphenyl)-2-oxo-2-{2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-yl}acetamide
• 别名: N-(4-methylphenyl)-2-oxo-2-(2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.454308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7042732
• LogD (pH = 7.4): 2.7042372
• Log P: 2.7042737
• 摩尔折射率: 104.4159 cm^3
• 极化性: 38.565533 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.85
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2