1'-[(2,6-difluoro-3-methylphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 362660
• 分子式: C20H20F2N2O
• 平均质量: 342.3824064
• 单一同位素质量: 342.15436971
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1c(c(ccc1F)C)F)CC2
• Canonical SMILES: Fc1ccc(c(c1CN1CCC2(CC1)C(=O)Nc1c2cccc1)F)C
• InChI: InChI=1S/C20H20F2N2O/c1-13-6-7-16(21)14(18(13)22)12-24-10-8-20(9-11-24)15-4-2-3-5-17(15)23-19(20)25/h2-7H,8-12H2,1H3,(H,23,25)
• InChIKey: PJMSEPRKCUTUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2,6-difluoro-3-methylphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(2,6-difluoro-3-methylphenyl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(2,6-difluoro-3-methylbenzyl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8887751
• LogD (pH = 7.4): 3.5490758
• Log P: 3.9374528
• 摩尔折射率: 95.2719 cm^3
• 极化性: 35.162865 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.7
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2