8-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 450385
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(c2c3ncccc3ccc2)n(C[C@H]2[C@@H]3N(CCC2)CCCC3)ccn1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)Cn1ccnc1c1cccc2c1nccc2
• InChI: InChI=1S/C22H26N4/c1-2-13-25-14-5-8-18(20(25)10-1)16-26-15-12-24-22(26)19-9-3-6-17-7-4-11-23-21(17)19/h3-4,6-7,9,11-12,15,18,20H,1-2,5,8,10,13-14,16H2/t18-,20+/m0/s1
• InChIKey: NEDYKDSLIFHDCW-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 8-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]imidazol-2-yl}quinoline
• 别名: 8-{1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08346459
• LogD (pH = 7.4): 1.0849931
• Log P: 3.6999736
• 摩尔折射率: 114.9149 cm^3
• 极化性: 42.53333 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.61
• LOG S: -2.95
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3