(2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 784338
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)c2c(nc(o2)CC)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H26FN3O2/c1-3-18-24-13(2)21(28-18)22(27)26-12-17(14-4-6-16(23)7-5-14)20-19(26)15-8-10-25(20)11-9-15/h4-7,15,17,19-20H,3,8-12H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: MIXKOKHRIVATQA-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-(4-fluorophenyl)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): 0.01115114
• LogD (pH = 7.4): 1.7089556
• Log P: 2.1677818
• 摩尔折射率: 104.4405 cm^3
• 极化性: 39.711617 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.35
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3