(1S,2S)-6,7-dimethoxy-2-(13C)methyl-2-[3-(sulfonatooxy)propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

• ChemBase编号: 178361
• 分子式: C25H35NO9S
• 平均质量: 526.60435484
• 单一同位素质量: 526.20660754
• SMILES: c1c(c(cc2c1[C@@H]([N@+](CC2)(CCCOS(=O)(=O)[O-])[13CH3])Cc1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CC[N@+]([C@H]2Cc1cc(OC)c(c(c1)OC)OC)([13CH3])CCCOS(=O)(=O)[O-]
• InChI: InChI=1S/C25H35NO9S/c1-26(9-7-11-35-36(27,28)29)10-8-18-15-21(30-2)22(31-3)16-19(18)20(26)12-17-13-23(32-4)25(34-6)24(14-17)33-5/h13-16,20H,7-12H2,1-6H3/t20-,26-/m0/s1/i1+1
• InChIKey: JNJPMULHLYLHIJ-HSWMOBKUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-6,7-dimethoxy-2-(^1^3C)methyl-2-[3-(sulfonatooxy)propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
• IUPAC传统名: (1S,2S)-6,7-dimethoxy-2-(^1^3C)methyl-2-[3-(sulfonatooxy)propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium
• 别名: trans-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-(methyl-13C)-2-[3-(sulfooxy)propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium Inner Salt; Trans-5'-Methoxylaudanosine-13C-N-3-(sulfooxy)propyl Inner Salt; 3-{trans-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-(methyl-13C)-1-[(3,4,5-trimethoxyphenyl)methyl]-2-isoquinolinio}propyl-1-sulfate

登记号

• PubChem SID: 164234271
• PubChem CID: 46783045

理论计算性质

• Acid pKa: -1.8777207
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.5251842
• LogD (pH = 7.4): 0.5251842
• Log P: -1.498417
• 摩尔折射率: 145.2055 cm^3
• 极化性: 53.105106 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid

详细说明

Toronto Research Chemicals - T293697

Intermediate for the synthesis of dimeric and substituted isoquinolines as ultra short acting neuromuscular blockers.

参考文献

• Stenlake, J., et al.: Eur. J. Med. Chem., 16, 515 (1981)
• Boros, E., et al.: J. Med. Chem., 42, 206 (1999).