1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione

• ChemBase编号: 520808
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCC(=O)c3ccc(cc3)F)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O3/c1-15(2)11-12-25-19-8-5-17(22(25)28)13-24(14-19)21(27)10-9-20(26)16-3-6-18(23)7-4-16/h3-4,6-7,11,17,19H,5,8-10,12-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: WPMNPTBLIUOXQH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
• 别名: (1S*,5R*)-3-[4-(4-fluorophenyl)-4-oxobutanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.009917
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.257783
• LogD (pH = 7.4): 2.2577834
• Log P: 2.2577834
• 摩尔折射率: 105.849 cm^3
• 极化性: 40.244045 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.68
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6