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

• ChemBase编号: 223547
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(cc(c1)OC)OC)NCC2.Cl
• Canonical SMILES: COc1cc(cc(c1)OC)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C19H20N2O3.ClH/c1-23-13-9-12(10-14(11-13)24-2)17-19(7-8-20-17)15-5-3-4-6-16(15)21-18(19)22;/h3-6,9-11,17,20H,7-8H2,1-2H3,(H,21,22);1H
• InChIKey: WSEWUFALESPTNV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279457
• PubChem CID: 53229786

理论计算性质

• LogD (pH = 7.4): 0.008925805
• Log P: 2.211343
• 摩尔折射率: 92.3448 cm^3
• 极化性: 35.421326 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.148768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9791271

分子性质

产品相关信息

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