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

• ChemBase编号: 628246
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(=O)c2ncoc2CC)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H23F2N3O2/c1-2-17-18(24-11-28-17)21(27)26-10-16(13-7-14(22)9-15(23)8-13)20-19(26)12-3-5-25(20)6-4-12/h7-9,11-12,16,19-20H,2-6,10H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: JMOSIKBTBJQLCP-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]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): 1.2089231
• LogD (pH = 7.4): 2.4427114
• Log P: 2.5434458
• 摩尔折射率: 100.422 cm^3
• 极化性: 37.684643 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: 2.0
• LOG S: -3.73
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3