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

• ChemBase编号: 182569
• 分子式: C17H26ClNO2
• 平均质量: 311.84684
• 单一同位素质量: 311.16520676
• SMILES: c12c(cc(c(c2)OC)OC)CN(CC21CCCCC2)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CN(CC12CCCCC1)C.Cl
• InChI: InChI=1S/C17H25NO2.ClH/c1-18-11-13-9-15(19-2)16(20-3)10-14(13)17(12-18)7-5-4-6-8-17;/h9-10H,4-8,11-12H2,1-3H3;1H
• InChIKey: XXTLJWOAZVNJBW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238479
• PubChem CID: 16192811

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6159449
• LogD (pH = 7.4): 2.390079
• Log P: 3.2521424
• 摩尔折射率: 81.7072 cm^3
• 极化性: 31.927942 Å^3
• 极化表面积: 21.7 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: Rare Derivatives of Natural Compounds