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

• ChemBase编号: 369794
• 分子式: C21H24F2N2O
• 平均质量: 358.4248664
• 单一同位素质量: 358.18566984
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1oc(cc1)C)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O/c1-13-5-6-15(26-13)11-25-12-17(16-3-2-4-18(22)19(16)23)21-20(25)14-7-9-24(21)10-8-14/h2-6,14,17,20-21H,7-12H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: GISIVHNLQYHSPY-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(5-methylfuran-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-[(5-methylfuran-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(5-methyl-2-furyl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.227643
• LogD (pH = 7.4): 1.8876489
• Log P: 3.3968327
• 摩尔折射率: 97.6224 cm^3
• 极化性: 37.080345 Å^3
• 极化表面积: 19.62 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: 3.31
• LOG S: -3.63
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3