6,7-dimethoxy-3,3-dimethyl-1-[2-(pyrrolidin-1-yl)ethyl]-3,4-dihydroisoquinoline dihydrochloride

• ChemBase编号: 200573
• 分子式: C19H30Cl2N2O2
• 平均质量: 389.3597
• 单一同位素质量: 388.16843357
• SMILES: N1=C(c2c(cc(c(c2)OC)OC)CC1(C)C)CCN1CCCC1.Cl.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CC(N=C2CCN1CCCC1)(C)C.Cl.Cl
• InChI: InChI=1S/C19H28N2O2.2ClH/c1-19(2)13-14-11-17(22-3)18(23-4)12-15(14)16(20-19)7-10-21-8-5-6-9-21;;/h11-12H,5-10,13H2,1-4H3;2*1H
• InChIKey: TVIKPUIALWUMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3,3-dimethyl-1-[2-(pyrrolidin-1-yl)ethyl]-3,4-dihydroisoquinoline dihydrochloride
• IUPAC传统名: 6,7-dimethoxy-3,3-dimethyl-1-[2-(pyrrolidin-1-yl)ethyl]-4H-isoquinoline dihydrochloride

登记号

• PubChem SID: 164256483
• PubChem CID: 43834475

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.611463
• LogD (pH = 7.4): 0.98436624
• Log P: 2.7232373
• 摩尔折射率: 94.377 cm^3
• 极化性: 36.329895 Å^3
• 极化表面积: 34.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Rare Derivatives of Natural Compounds