2'-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

• ChemBase编号: 224731
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(c(cc1)O)OC)NCC2.Cl
• Canonical SMILES: COc1cc(ccc1O)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C18H18N2O3.ClH/c1-23-15-10-11(6-7-14(15)21)16-18(8-9-19-16)12-4-2-3-5-13(12)20-17(18)22;/h2-7,10,16,19,21H,8-9H2,1H3,(H,20,22);1H
• InChIKey: KDRKCLHQUYHRPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280641
• PubChem CID: 52994364

理论计算性质

• Acid pKa: 9.398478
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1298051
• LogD (pH = 7.4): -0.17906423
• Log P: 1.5214545
• 摩尔折射率: 87.8625 cm^3
• 极化性: 33.510216 Å^3
• 极化表面积: 70.59 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

• 成盐信息: HCL
• 分类: Derivatives & analogs of Natural Compounds