2-{1'-[(2,4-difluorophenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 628715
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1c(cc(cc1)F)F)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H19F2N3O2/c21-14-6-5-13(16(22)9-14)10-24-8-7-20(12-24)15-3-1-2-4-17(15)25(19(20)27)11-18(23)26/h1-6,9H,7-8,10-12H2,(H2,23,26)
• InChIKey: SAMSKXPQBRCEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-[(2,4-difluorophenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{1'-[(2,4-difluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-[1'-(2,4-difluorobenzyl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.289705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95982224
• LogD (pH = 7.4): 0.8142927
• Log P: 1.670477
• 摩尔折射率: 96.4984 cm^3
• 极化性: 36.501823 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4