(2R,3R,6R)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 518285
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(19-15-26-11-5-4-8-20(26)24-19)27-14-18(16-6-2-1-3-7-16)22-21(27)17-9-12-25(22)13-10-17/h1-8,11,15,17-18,21-22H,9-10,12-14H2/t18-,21+,22+/m0/s1
• InChIKey: ZFAKBOCGFNFKKZ-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-phenyloctahydro-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): -0.24935737
• LogD (pH = 7.4): 1.5272088
• Log P: 2.3803706
• 摩尔折射率: 109.4845 cm^3
• 极化性: 41.63705 Å^3
• 极化表面积: 40.85 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: 2.51
• LOG S: -4.06
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2