(1R,5S)-3-(furan-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 528959
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: N1(C(=O)c2cocc2)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)c1ccoc1
• InChI: InChI=1S/C13H16N2O3/c1-14-11-3-2-9(12(14)16)6-15(7-11)13(17)10-4-5-18-8-10/h4-5,8-9,11H,2-3,6-7H2,1H3/t9-,11+/m1/s1
• InChIKey: CHWFYINCODJJKN-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.16915338
• LogD (pH = 7.4): 0.16915351
• Log P: 0.16915351
• 摩尔折射率: 64.9879 cm^3
• 极化性: 24.579863 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.28
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1