2'-(3,5-dimethoxyphenyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase编号: 224877
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C12(C(=O)Nc3c1cc(cc3)OC)C(c1cc(cc(c1)OC)OC)NCC2
• Canonical SMILES: COc1cc(OC)cc(c1)C1NCCC21C(=O)Nc1c2cc(OC)cc1
• InChI: InChI=1S/C20H22N2O4/c1-24-13-4-5-17-16(11-13)20(19(23)22-17)6-7-21-18(20)12-8-14(25-2)10-15(9-12)26-3/h4-5,8-11,18,21H,6-7H2,1-3H3,(H,22,23)
• InChIKey: NMOBDPDNMJDMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-(3,5-dimethoxyphenyl)-5-methoxy-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC传统名: 2'-(3,5-dimethoxyphenyl)-5-methoxy-1H-spiro[indole-3,3'-pyrrolidine]-2-one

登记号

• PubChem SID: 164280787
• PubChem CID: 52994417

理论计算性质

• Acid pKa: 13.595806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1320349
• LogD (pH = 7.4): -0.11172257
• Log P: 2.0536716
• 摩尔折射率: 98.808 cm^3
• 极化性: 37.94333 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds