2-[(1S,5R)-6-{[5-(2-fluorophenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 489871
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(oc(CN2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)cc1)c1c(F)cccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c1-24(2)22(27)15-25-11-16-7-8-17(13-25)26(12-16)14-18-9-10-21(28-18)19-5-3-4-6-20(19)23/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: UNFJOHCMHXBKPL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-{[5-(2-fluorophenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-{[5-(2-fluorophenyl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-((1S*,5R*)-6-{[5-(2-fluorophenyl)-2-furyl]methyl}-3,6-diazabicyclo[3.2.2]non-3-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7822883
• LogD (pH = 7.4): 0.97894245
• Log P: 2.2204163
• 摩尔折射率: 107.7934 cm^3
• 极化性: 42.69779 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.58
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5