2-{1'-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 671306
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-5-4-6-15(22-14)11-23-10-9-20(13-23)16-7-2-3-8-17(16)24(19(20)26)12-18(21)25/h2-8H,9-13H2,1H3,(H2,21,25)
• InChIKey: HIYLMDMWINBEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{1'-[(6-methylpyridin-2-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-[1'-[(6-methyl-2-pyridinyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.0
• 极化表面积: 79.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.574062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3826666
• LogD (pH = 7.4): -0.6147614
• Log P: 0.38024276
• 摩尔折射率: 97.978 cm^3
• 极化性: 37.987877 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4