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

• ChemBase编号: 451882
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H23N3O3/c1-14-7-8-16(11-15(14)2)20(27)24-10-9-22(13-24)17-5-3-4-6-18(17)25(21(22)28)12-19(23)26/h3-8,11H,9-10,12-13H2,1-2H3,(H2,23,26)
• InChIKey: HQTYQVOADQGKIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7685114
• LogD (pH = 7.4): 1.7685115
• Log P: 1.7685115
• 摩尔折射率: 106.4771 cm^3
• 极化性: 40.123783 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: 1.46
• LOG S: -3.2
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3