(4S,4aS,8aS)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 540036
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1c(onc1C)C
• Canonical SMILES: Cc1noc(c1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-14-19(15(2)26-22-14)20(24)23-13-12-21(25,16-8-4-3-5-9-16)17-10-6-7-11-18(17)23/h3-5,8-9,17-18,25H,6-7,10-13H2,1-2H3/t17-,18-,21+/m0/s1
• InChIKey: LZLXOTOXYFSIMO-BBTUJRGHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3322709
• LogD (pH = 7.4): 2.33228
• Log P: 2.3322804
• 摩尔折射率: 100.4975 cm^3
• 极化性: 38.008934 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2