(4S,4aS,8aS)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 489957
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-14-21-17(13-25-14)19(23)22-12-11-20(24,15-7-3-2-4-8-15)16-9-5-6-10-18(16)22/h2-4,7-8,13,16,18,24H,5-6,9-12H2,1H3/t16-,18-,20+/m0/s1
• InChIKey: DNRDMKTYIHYTTA-XKGZKEIXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8045082
• LogD (pH = 7.4): 2.804511
• Log P: 2.8045113
• 摩尔折射率: 98.5914 cm^3
• 极化性: 38.041477 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2