2-[(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 845037
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)c(oc(c1)C)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-7-16(13(2)24-12)18(23)21-9-14-5-6-15(21)10-20(8-14)11-17(22)19(3)4/h7,14-15H,5-6,8-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: WYAUQDRBXNOXDI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2,5-dimethyl-3-furoyl)-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): -1.3527228
• LogD (pH = 7.4): 0.13498643
• Log P: 0.34620497
• 摩尔折射率: 93.3143 cm^3
• 极化性: 35.123077 Å^3
• 极化表面积: 57.0 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: 1.21
• LOG S: -2.67
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3