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

• ChemBase编号: 795054
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: [C@]1([C@@H]2[C@H](N(Cc3nc(c[nH]3)C)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: Cc1c[nH]c(n1)CN1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-15-13-21-19(22-15)14-23-12-11-20(24,16-7-3-2-4-8-16)17-9-5-6-10-18(17)23/h2-4,7-8,13,17-18,24H,5-6,9-12,14H2,1H3,(H,21,22)/t17-,18+,20+/m0/s1
• InChIKey: YXJDIILVUBCUCS-NLWGTHIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.585851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0047919904
• LogD (pH = 7.4): 1.7277715
• Log P: 2.3662744
• 摩尔折射率: 95.8585 cm^3
• 极化性: 37.60851 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.59
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3