(4aS,8aS)-2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 318234
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(SC)c(cc1CN1CC[C@@]2([C@H](C1)CCCC2)O)OC
• InChI: InChI=1S/C19H29NO3S/c1-22-16-11-18(24-3)17(23-2)10-14(16)12-20-9-8-19(21)7-5-4-6-15(19)13-20/h10-11,15,21H,4-9,12-13H2,1-3H3/t15-,19-/m0/s1
• InChIKey: DFTUIZVOLVFYIS-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-[2,5-dimethoxy-4-(methylthio)benzyl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

Provided by Chembridge

• Log P: 2.85
• LOG S: -3.19
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 100.3877 cm^3
• 极化性: 39.35219 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.471877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3557936
• LogD (pH = 7.4): 2.1182618
• Log P: 2.8088422