N-(3-fluorophenyl)-2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-2-oxoacetamide

• ChemBase编号: 406583
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)C(=O)Nc1cc(F)ccc1)CCC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)N1CCCC2(C1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C21H20FN3O3/c1-24-17-9-3-2-8-16(17)21(20(24)28)10-5-11-25(13-21)19(27)18(26)23-15-7-4-6-14(22)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,26)
• InChIKey: BRQZKUNWFDGUQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.972713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.197619
• LogD (pH = 7.4): 2.19751
• Log P: 2.1976204
• 摩尔折射率: 102.707 cm^3
• 极化性: 38.340115 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.48
• LOG S: -4.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2