(4S,4aS,8aS)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 397172
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3nnc(o3)CC)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: CCc1nnc(o1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-18-21-22-19(25-18)14-23-13-12-20(24,15-8-4-3-5-9-15)16-10-6-7-11-17(16)23/h3-5,8-9,16-17,24H,2,6-7,10-14H2,1H3/t16-,17-,20+/m0/s1
• InChIKey: GVHOKSDCFYCVIP-ABSDTBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07042867
• LogD (pH = 7.4): 1.6482781
• Log P: 2.1584146
• 摩尔折射率: 98.3054 cm^3
• 极化性: 37.73084 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.88
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4