1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 704078
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-13-17(26-22-15)14-20(24)23-12-11-21(25,16-7-3-2-4-8-16)18-9-5-6-10-19(18)23/h2-4,7-8,13,18-19,25H,5-6,9-12,14H2,1H3/t18-,19-,21+/m0/s1
• InChIKey: HTIPZLDOKVYLIA-IRFCIJBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (4S*,4aS*,8aS*)-1-[(3-methyl-5-isoxazolyl)acetyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.7892275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0328805
• LogD (pH = 7.4): 2.0328853
• Log P: 2.0328856
• 摩尔折射率: 99.2767 cm^3
• 极化性: 38.291214 Å^3
• 极化表面积: 66.57 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: 2.57
• LOG S: -3.98
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3