1'-[2-(2,3-difluorophenyl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 459874
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H18F2N2O2/c21-15-6-3-4-13(18(15)22)12-17(25)24-10-8-20(9-11-24)14-5-1-2-7-16(14)23-19(20)26/h1-7H,8-12H2,(H,23,26)
• InChIKey: QPLGNDVQXLAECV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7607925
• LogD (pH = 7.4): 2.7607918
• Log P: 2.7607925
• 摩尔折射率: 94.6112 cm^3
• 极化性: 34.972652 Å^3
• 极化表面积: 49.41 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: 3.08
• LOG S: -4.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2