(2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 328739
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1nc(oc1)C)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1occ(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H23F2N3O/c1-12-23-14(11-26-12)9-25-10-16(15-3-2-4-17(21)18(15)22)20-19(25)13-5-7-24(20)8-6-13/h2-4,11,13,16,19-20H,5-10H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: BQSHGBATKIVWII-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]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): -0.16143322
• LogD (pH = 7.4): 1.6095061
• Log P: 2.2834527
• 摩尔折射率: 94.7097 cm^3
• 极化性: 36.2238 Å^3
• 极化表面积: 32.51 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: 1.64
• LOG S: -2.21
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3