(4aS,8aS)-2-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 416433
• 分子式: C20H27NO2
• 平均质量: 313.43388
• 单一同位素质量: 313.20417911
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H27NO2/c22-14-4-2-5-17-7-9-18(10-8-17)15-21-13-12-20(23)11-3-1-6-19(20)16-21/h7-10,19,22-23H,1,3-4,6,11-16H2/t19-,20-/m0/s1
• InChIKey: CADCOQAKHOZVCM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-[4-(4-hydroxybut-1-yn-1-yl)benzyl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.440444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7623876
• LogD (pH = 7.4): 0.7750033
• Log P: 2.491123
• 摩尔折射率: 91.9052 cm^3
• 极化性: 36.314945 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.53
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5