(2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoline-8-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 614566
• 分子式: C25H24FN3O
• 平均质量: 401.4759632
• 单一同位素质量: 401.19034062
• SMILES: N1(C(=O)c2c3ncccc3ccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C25H24FN3O/c26-19-8-6-16(7-9-19)21-15-29(23-18-10-13-28(14-11-18)24(21)23)25(30)20-5-1-3-17-4-2-12-27-22(17)20/h1-9,12,18,21,23-24H,10-11,13-15H2/t21-,23+,24+/m0/s1
• InChIKey: VCZGYWCRTNHHHF-QPTUXGOLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoline-8-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoline-8-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(quinolin-8-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9538707
• LogD (pH = 7.4): 2.7265275
• Log P: 3.5085733
• 摩尔折射率: 114.1158 cm^3
• 极化性: 44.940678 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2