2-[(1S,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 863451
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H28FN3O/c1-22(2)20(25)15-23-12-17-7-10-19(14-23)24(13-17)11-3-4-16-5-8-18(21)9-6-16/h3-6,8-9,17,19H,7,10-15H2,1-2H3/b4-3+/t17-,19+/m0/s1
• InChIKey: WSIOUOMUSNOZIW-HECAZONMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-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): -0.8414972
• LogD (pH = 7.4): 0.9248402
• Log P: 2.2028587
• 摩尔折射率: 100.7074 cm^3
• 极化性: 38.394135 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5