(4aS,8aS)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 703029
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: c1(c(CN2C[C@H]3[C@](CC2)(O)CCCC3)cccc1C(C)(C)C)O
• Canonical SMILES: Oc1c(cccc1C(C)(C)C)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H31NO2/c1-19(2,3)17-9-6-7-15(18(17)22)13-21-12-11-20(23)10-5-4-8-16(20)14-21/h6-7,9,16,22-23H,4-5,8,10-14H2,1-3H3/t16-,20-/m0/s1
• InChIKey: SDVJIBBEKIQWAT-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl]-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(3-tert-butyl-2-hydroxybenzyl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 8.884891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.337168
• LogD (pH = 7.4): 1.5617751
• Log P: 2.7893488
• 摩尔折射率: 95.3492 cm^3
• 极化性: 37.332092 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -2.83
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3