1'-(2,4-difluoro-3-methoxybenzoyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 672624
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c3cccc4)CC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H18F2N2O3/c1-27-17-14(21)7-6-12(16(17)22)18(25)24-10-8-20(9-11-24)13-4-2-3-5-15(13)23-19(20)26/h2-7H,8-11H2,1H3,(H,23,26)
• InChIKey: CMXUFBJAMNWISV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6229558
• LogD (pH = 7.4): 2.6229553
• Log P: 2.6229558
• 摩尔折射率: 97.023 cm^3
• 极化性: 35.494713 Å^3
• 极化表面积: 58.64 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: 2.42
• LOG S: -3.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2