2-[1'-(2-methylbenzoyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 759459
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1c(C)cccc1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-6-2-3-7-15(14)19(26)23-11-10-21(13-23)16-8-4-5-9-17(16)24(20(21)27)12-18(22)25/h2-9H,10-13H2,1H3,(H2,22,25)
• InChIKey: PIVJJZCJGLVOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1'-(2-methylbenzoyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[1'-(2-methylbenzoyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[1'-(2-methylbenzoyl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.448336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.25509
• LogD (pH = 7.4): 1.2550902
• Log P: 1.2550902
• 摩尔折射率: 101.4359 cm^3
• 极化性: 38.362545 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3