2'-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase编号: 224617
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc3c(c(c1)OC)OCCO3)NCC2
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1NCCC21C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H20N2O4/c1-24-15-10-12(11-16-17(15)26-9-8-25-16)18-20(6-7-21-18)13-4-2-3-5-14(13)22-19(20)23/h2-5,10-11,18,21H,6-9H2,1H3,(H,22,23)
• InChIKey: HCBHUGFDFNCLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC传统名: 2'-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one

登记号

• PubChem SID: 164280527
• PubChem CID: 52994333

理论计算性质

• Acid pKa: 13.148737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3011013
• LogD (pH = 7.4): -0.2651764
• Log P: 1.8821467
• 摩尔折射率: 96.839 cm^3
• 极化性: 37.222775 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds