2-[1'-(4-methoxybenzoyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 504045
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C21H21N3O4/c1-28-15-8-6-14(7-9-15)19(26)23-11-10-21(13-23)16-4-2-3-5-17(16)24(20(21)27)12-18(22)25/h2-9H,10-13H2,1H3,(H2,22,25)
• InChIKey: OOESEYPFZVPKAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5839974
• LogD (pH = 7.4): 0.58399755
• Log P: 0.58399755
• 摩尔折射率: 102.8579 cm^3
• 极化性: 39.133137 Å^3
• 极化表面积: 92.94 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.87
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4