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

• ChemBase编号: 224625
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(c(cc1)O)O)NCC2.Cl
• Canonical SMILES: O=C1Nc2c(C31CCNC3c1ccc(c(c1)O)O)cccc2.Cl
• InChI: InChI=1S/C17H16N2O3.ClH/c20-13-6-5-10(9-14(13)21)15-17(7-8-18-15)11-3-1-2-4-12(11)19-16(17)22;/h1-6,9,15,18,20-21H,7-8H2,(H,19,22);1H
• InChIKey: YFKDYRRTFQXHRA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280535
• PubChem CID: 52994336

理论计算性质

• Acid pKa: 9.807402
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2264967
• LogD (pH = 7.4): -0.021563502
• Log P: 1.1601453
• 摩尔折射率: 83.3802 cm^3
• 极化性: 31.598774 Å^3
• 极化表面积: 81.59 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