(4S,4aS,8aS)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 400434
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3nc(oc3)C)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: Cc1occ(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-15-21-17(14-24-15)13-22-12-11-20(23,16-7-3-2-4-8-16)18-9-5-6-10-19(18)22/h2-4,7-8,14,18-19,23H,5-6,9-13H2,1H3/t18-,19-,20+/m0/s1
• InChIKey: CPKVIQFZVMWDOJ-SLFFLAALSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05767551
• LogD (pH = 7.4): 1.708353
• Log P: 2.4266357
• 摩尔折射率: 93.6131 cm^3
• 极化性: 36.761032 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.05
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3