(1R,9aR)-1-{[4-(thiophen-2-yl)-1H-imidazol-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 752775
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(ncn(c1)C[C@]1([C@@H]2N(CCC1)CCCC2)O)c1sccc1
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)Cn1cnc(c1)c1cccs1
• InChI: InChI=1S/C17H23N3OS/c21-17(7-4-9-20-8-2-1-6-16(17)20)12-19-11-14(18-13-19)15-5-3-10-22-15/h3,5,10-11,13,16,21H,1-2,4,6-9,12H2/t16-,17-/m1/s1
• InChIKey: CASIAIOZHZCSKX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[4-(thiophen-2-yl)-1H-imidazol-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(thiophen-2-yl)imidazol-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(2-thienyl)-1H-imidazol-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.758962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0351652
• LogD (pH = 7.4): 0.3136787
• Log P: 2.5166845
• 摩尔折射率: 88.788 cm^3
• 极化性: 35.781887 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.86
• LOG S: -2.95
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3