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

• ChemBase编号: 762596
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCC2(C1)C(=O)N(c1c2cccc1)CC(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-27-18-9-5-2-6-15(18)12-23-11-10-21(14-23)16-7-3-4-8-17(16)24(20(21)26)13-19(22)25/h2-9H,10-14H2,1H3,(H2,22,25)
• InChIKey: NRFBCEDCFIDYPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0297406
• LogD (pH = 7.4): -0.4968228
• Log P: 1.2274019
• 摩尔折射率: 102.5288 cm^3
• 极化性: 39.638645 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.22
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5