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

• ChemBase编号: 455953
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)F)cccc2
• InChI: InChI=1S/C20H18F2N2O2/c1-23-17-5-3-2-4-14(17)20(19(23)26)8-10-24(11-9-20)18(25)13-6-7-15(21)16(22)12-13/h2-7,12H,8-11H2,1H3
• InChIKey: SXIKGHLQTLCBFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6446931
• LogD (pH = 7.4): 2.6446931
• Log P: 2.6446931
• 摩尔折射率: 93.6757 cm^3
• 极化性: 34.765606 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1