(4S,4aS,8aS)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 683113
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-2-16-18(26-22-21-16)19(24)23-13-12-20(25,14-8-4-3-5-9-14)15-10-6-7-11-17(15)23/h3-5,8-9,15,17,25H,2,6-7,10-13H2,1H3/t15-,17-,20+/m0/s1
• InChIKey: BHMPBDVKTUQOFQ-RIFZZMRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1898863
• LogD (pH = 7.4): 3.1898863
• Log P: 3.1898866
• 摩尔折射率: 102.6148 cm^3
• 极化性: 39.052338 Å^3
• 极化表面积: 66.32 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: 2.88
• LOG S: -4.37
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3