5-fluoro-2'-(2,4,5-trimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase编号: 224523
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C12(C(=O)Nc3c1cc(cc3)F)C(c1c(cc(c(c1)OC)OC)OC)NCC2
• Canonical SMILES: COc1cc(OC)c(cc1C1NCCC21C(=O)Nc1c2cc(F)cc1)OC
• InChI: InChI=1S/C20H21FN2O4/c1-25-15-10-17(27-3)16(26-2)9-12(15)18-20(6-7-22-18)13-8-11(21)4-5-14(13)23-19(20)24/h4-5,8-10,18,22H,6-7H2,1-3H3,(H,23,24)
• InChIKey: BDLYWJPBXZFJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2'-(2,4,5-trimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC传统名: 5-fluoro-2'-(2,4,5-trimethoxyphenyl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one

登记号

• PubChem SID: 164280433
• PubChem CID: 52994309

理论计算性质

• Acid pKa: 13.345718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8870112
• LogD (pH = 7.4): 0.5026432
• Log P: 2.1963737
• 摩尔折射率: 99.0244 cm^3
• 极化性: 37.641376 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: Rare Derivatives of Natural Compounds