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

• ChemBase编号: 183051
• 分子式: C16H22ClNO2
• 平均质量: 295.80438
• 单一同位素质量: 295.13390663
• SMILES: c12c(cc(c(c1)OC)OC)C(=NCC12CCCC1)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)C(=NCC12CCCC1)C.Cl
• InChI: InChI=1S/C16H21NO2.ClH/c1-11-12-8-14(18-2)15(19-3)9-13(12)16(10-17-11)6-4-5-7-16;/h8-9H,4-7,10H2,1-3H3;1H
• InChIKey: IPKBPPNPZKSUMS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238961
• PubChem CID: 2836243

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8087449
• LogD (pH = 7.4): 2.627944
• Log P: 2.660162
• 摩尔折射率: 75.9201 cm^3
• 极化性: 29.27322 Å^3
• 极化表面积: 30.82 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