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

• ChemBase编号: 511472
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1c(cccc1C)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1c(C)cccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-5-7-16(2)17(15)12-24-11-10-22(14-24)18-8-3-4-9-19(18)25(21(22)27)13-20(23)26/h3-9H,10-14H2,1-2H3,(H2,23,26)
• InChIKey: RNWFEOZPUGRDCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.717795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.05667
• LogD (pH = 7.4): -0.23088485
• Log P: 2.411916
• 摩尔折射率: 106.148 cm^3
• 极化性: 40.650967 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: 2.59
• LOG S: -4.06
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4