N-(3-fluorophenyl)-4-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-oxobutanamide

• ChemBase编号: 816488
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CCC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)F)CCC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C18H22FN3O3/c1-21-11-15-6-5-14(10-18(21)25)22(15)17(24)8-7-16(23)20-13-4-2-3-12(19)9-13/h2-4,9,14-15H,5-8,10-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: JEUREWYINKDETK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-4-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-oxobutanamide
• IUPAC传统名: N-(3-fluorophenyl)-4-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-oxobutanamide
• 别名: N-(3-fluorophenyl)-4-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.627663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52814245
• LogD (pH = 7.4): 0.5281424
• Log P: 0.52814263
• 摩尔折射率: 90.9583 cm^3
• 极化性: 34.326355 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4