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

• ChemBase编号: 492666
• 分子式: C22H25F2N3
• 平均质量: 369.4508064
• 单一同位素质量: 369.20165426
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1nc(ccc1)C)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3/c1-14-4-2-5-16(25-14)12-27-13-18(17-6-3-7-19(23)20(17)24)22-21(27)15-8-10-26(22)11-9-15/h2-7,15,18,21-22H,8-13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: HMIYACCJPWGIRE-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(6-methylpyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(6-methylpyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(6-methylpyridin-2-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): 0.40774226
• LogD (pH = 7.4): 2.2216513
• Log P: 3.1321945
• 摩尔折射率: 101.9942 cm^3
• 极化性: 39.29555 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -1.86
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3