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

• ChemBase编号: 224530
• 分子式: C17H16Cl2N2O2
• 平均质量: 351.22714
• 单一同位素质量: 350.05888312
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(c(cc1)O)Cl)NCC2.Cl
• Canonical SMILES: O=C1Nc2c(C31CCNC3c1ccc(c(c1)Cl)O)cccc2.Cl
• InChI: InChI=1S/C17H15ClN2O2.ClH/c18-12-9-10(5-6-14(12)21)15-17(7-8-19-15)11-3-1-2-4-13(11)20-16(17)22;/h1-6,9,15,19,21H,7-8H2,(H,20,22);1H
• InChIKey: AJMBGAKFTVRQDL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280440
• PubChem CID: 52994312

理论计算性质

• Acid pKa: 7.681816
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.11553163
• LogD (pH = 7.4): 1.3099144
• Log P: 1.7085651
• 摩尔折射率: 86.2041 cm^3
• 极化性: 32.880188 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1
• 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