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

• ChemBase编号: 663157
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)c2c(onc2CC)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H26FN3O2/c1-3-18-19(13(2)28-24-18)22(27)26-12-17(14-4-6-16(23)7-5-14)21-20(26)15-8-10-25(21)11-9-15/h4-7,15,17,20-21H,3,8-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: UOLVEGVCJFSSKC-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-ethyl-5-methylisoxazol-4-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): 0.5939067
• LogD (pH = 7.4): 2.290582
• Log P: 2.7469313
• 摩尔折射率: 106.0046 cm^3
• 极化性: 39.708523 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: 2.33
• LOG S: -3.98
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3