2-{1'-[(4-hydroxy-3-methylphenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 769242
• 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(Cc1cc(c(cc1)O)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C21H23N3O3/c1-14-10-15(6-7-18(14)25)11-23-9-8-21(13-23)16-4-2-3-5-17(16)24(20(21)27)12-19(22)26/h2-7,10,25H,8-9,11-13H2,1H3,(H2,22,26)
• InChIKey: YVXAEWPMHZOIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.995161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7577742
• LogD (pH = 7.4): -0.3881471
• Log P: 1.1183621
• 摩尔折射率: 103.0877 cm^3
• 极化性: 39.491165 Å^3
• 极化表面积: 86.87 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: 2
• Log P: 1.4
• LOG S: -2.48
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4