(4S,4aS,8aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 602695
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3nc([nH]c3)CCCC)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H33N3O/c1-2-3-13-22-24-16-19(25-22)17-26-15-14-23(27,18-9-5-4-6-10-18)20-11-7-8-12-21(20)26/h4-6,9-10,16,20-21,27H,2-3,7-8,11-15,17H2,1H3,(H,24,25)/t20-,21-,23+/m0/s1
• InChIKey: BYEAFWBFBZNCFD-QNWVGRARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.168221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2752967
• LogD (pH = 7.4): 2.9597013
• Log P: 3.9559476
• 摩尔折射率: 109.6874 cm^3
• 极化性: 43.13982 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.25
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6