(1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-(2-fluorophenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 599211
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(F)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C18H23FN4O3/c1-21(2)16(24)11-23-13-8-7-12(17(23)25)9-22(10-13)18(26)20-15-6-4-3-5-14(15)19/h3-6,12-13H,7-11H2,1-2H3,(H,20,26)/t12-,13+/m0/s1
• InChIKey: BRJGPIVHIDGVNT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-(2-fluorophenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-(2-fluorophenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-[2-(dimethylamino)-2-oxoethyl]-N-(2-fluorophenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.420099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34352675
• LogD (pH = 7.4): 0.3434879
• Log P: 0.3435273
• 摩尔折射率: 94.8524 cm^3
• 极化性: 35.484776 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3