6',7'-dimethoxy-2'-(prop-2-yn-1-yl)-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

• ChemBase编号: 180727
• 分子式: C18H24ClNO2
• 平均质量: 321.84166
• 单一同位素质量: 321.14955669
• SMILES: c12c(cc(c(c2)OC)OC)CN(CC21CCCC2)CC#C.Cl
• Canonical SMILES: C#CCN1Cc2cc(OC)c(cc2C2(C1)CCCC2)OC.Cl
• InChI: InChI=1S/C18H23NO2.ClH/c1-4-9-19-12-14-10-16(20-2)17(21-3)11-15(14)18(13-19)7-5-6-8-18;/h1,10-11H,5-9,12-13H2,2-3H3;1H
• InChIKey: YYMNTKFXXZUHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6',7'-dimethoxy-2'-(prop-2-yn-1-yl)-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride
• IUPAC传统名: 6',7'-dimethoxy-2'-(prop-2-yn-1-yl)-1',3'-dihydrospiro[cyclopentane-1,4'-isoquinoline] hydrochloride

登记号

• PubChem SID: 164236637
• PubChem CID: 44827817

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2261966
• LogD (pH = 7.4): 2.776697
• Log P: 3.0356567
• 摩尔折射率: 84.6864 cm^3
• 极化性: 32.67107 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 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