6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 172986
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c1c(c(cc2c1C(N(CC2)C)Cc1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)Cc1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C22H29NO5/c1-23-8-7-15-12-18(24-2)19(25-3)13-16(15)17(23)9-14-10-20(26-4)22(28-6)21(11-14)27-5/h10-13,17H,7-9H2,1-6H3
• InChIKey: ALQIPWOCCJXSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
• 别名: 1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-isoquinoline; 5'-Methoxylaudanosine

登记号

• CAS号: 24734-71-2
• PubChem SID: 164228896
• PubChem CID: 44628906

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5908408
• LogD (pH = 7.4): 2.364936
• Log P: 3.2390761
• 摩尔折射率: 109.2641 cm^3
• 极化性: 42.36019 Å^3
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Diethyl Ether; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M262730

Intermediate for the synthesis of neuromuscular blocking agents.