6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline] hydrochloride

• ChemBase编号: 215493
• 分子式: C16H24ClNO2
• 平均质量: 297.82026
• 单一同位素质量: 297.14955669
• SMILES: c12cc(c(cc1CNCC12CCCCC1)OC)OC.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CNCC12CCCCC1.Cl
• InChI: InChI=1S/C16H23NO2.ClH/c1-18-14-8-12-10-17-11-16(6-4-3-5-7-16)13(12)9-15(14)19-2;/h8-9,17H,3-7,10-11H2,1-2H3;1H
• InChIKey: CDFIMAQCXGKEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline] hydrochloride
• IUPAC传统名: 6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline] hydrochloride

登记号

• PubChem SID: 164271403
• PubChem CID: 17384292

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23851977
• LogD (pH = 7.4): 1.0946785
• Log P: 2.8690944
• 摩尔折射率: 76.4125 cm^3
• 极化性: 30.08404 Å^3
• 极化表面积: 30.49 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