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

• ChemBase编号: 719520
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2ncoc2CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-2-17-18(23-12-27-17)21(26)25-11-16(13-3-5-15(22)6-4-13)20-19(25)14-7-9-24(20)10-8-14/h3-6,12,14,16,19-20H,2,7-11H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: LUDIIOKXZIZAEZ-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20052218
• LogD (pH = 7.4): 1.9113438
• Log P: 2.400744
• 摩尔折射率: 100.2056 cm^3
• 极化性: 37.95204 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: 1.91
• LOG S: -3.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3