(1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 659025
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(oc(c1)C)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C17H24N2O4/c1-11-8-15(12(2)23-11)17(21)18-9-13-4-5-14(10-18)19(16(13)20)6-7-22-3/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BOFDWSCNMPKHIZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,5-dimethyl-3-furoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52130044
• LogD (pH = 7.4): 0.5213007
• Log P: 0.5213007
• 摩尔折射率: 86.3308 cm^3
• 极化性: 32.48582 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.29
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4