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

• ChemBase编号: 224841
• 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(c(cc1)OC)OC)NCC2.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C19H20N2O3.ClH/c1-23-15-8-7-12(11-16(15)24-2)17-19(9-10-20-17)13-5-3-4-6-14(13)21-18(19)22;/h3-8,11,17,20H,9-10H2,1-2H3,(H,21,22);1H
• InChIKey: JMNQFFHVYNNVHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280751
• PubChem CID: 52994402

理论计算性质

• Acid pKa: 13.148811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9865791
• LogD (pH = 7.4): -0.055295832
• Log P: 2.211343
• 摩尔折射率: 92.3448 cm^3
• 极化性: 35.422806 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

分子性质

产品相关信息

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