(1S,6R)-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 712229
• 分子式: C16H17F2N3O4
• 平均质量: 353.3206864
• 单一同位素质量: 353.11871248
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C16H17F2N3O4/c1-20-8-11-4-3-10(7-14(20)22)21(11)15(23)19-9-2-5-12-13(6-9)25-16(17,18)24-12/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,19,23)/t10-,11+/m1/s1
• InChIKey: MCNJKXOLFGWVEW-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.237919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0499527
• LogD (pH = 7.4): 2.0499523
• Log P: 2.049953
• 摩尔折射率: 80.5399 cm^3
• 极化性: 31.157652 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.62
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 1