(4aS,8aS)-2-[(2,4-dimethoxy-3-methylphenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 774089
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H29NO3/c1-14-17(22-2)8-7-15(18(14)23-3)12-20-11-10-19(21)9-5-4-6-16(19)13-20/h7-8,16,21H,4-6,9-13H2,1-3H3/t16-,19-/m0/s1
• InChIKey: ABZMNNKRAKVTSF-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[(2,4-dimethoxy-3-methylphenyl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[(2,4-dimethoxy-3-methylphenyl)methyl]-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(2,4-dimethoxy-3-methylbenzyl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.471878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23941854
• LogD (pH = 7.4): 1.4977499
• Log P: 2.6940465
• 摩尔折射率: 92.67 cm^3
• 极化性: 36.22923 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.75
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4