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

• ChemBase编号: 761674
• 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)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O2/c1-2-16-18(24-11-28-16)21(27)26-10-14(13-4-3-5-15(22)17(13)23)20-19(26)12-6-8-25(20)9-7-12/h3-5,11-12,14,19-20H,2,6-10H2,1H3/t14-,19-,20-/m1/s1
• InChIKey: OSJLWYDMNCXZES-JSNMRZPZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.62
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.87

JChem

• 摩尔折射率: 100.422 cm^3
• 极化性: 37.68247 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.234919
• LogD (pH = 7.4): 2.448257
• Log P: 2.5434458