(4S,4aS,8aS)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 849294
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C23H33N3O/c1-18(2)15-26-17-24-14-20(26)16-25-13-12-23(27,19-8-4-3-5-9-19)21-10-6-7-11-22(21)25/h3-5,8-9,14,17-18,21-22,27H,6-7,10-13,15-16H2,1-2H3/t21-,22-,23+/m0/s1
• InChIKey: OBICVWSHOOMTTR-RJGXRXQPSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60618544
• LogD (pH = 7.4): 2.242326
• Log P: 3.5497181
• 摩尔折射率: 110.4584 cm^3
• 极化性: 43.136463 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.23
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5