(1S,6R)-N-(2-fluoro-5-methanesulfonamidophenyl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 408428
• 分子式: C16H21FN4O4S
• 平均质量: 384.4257432
• 单一同位素质量: 384.12675439
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1cc(NS(=O)(=O)C)ccc1F
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C16H21FN4O4S/c1-20-9-12-5-4-11(8-15(20)22)21(12)16(23)18-14-7-10(3-6-13(14)17)19-26(2,24)25/h3,6-7,11-12,19H,4-5,8-9H2,1-2H3,(H,18,23)/t11-,12+/m1/s1
• InChIKey: DWTALTFVCAPUFX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-(2-fluoro-5-methanesulfonamidophenyl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-(2-fluoro-5-methanesulfonamidophenyl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-{2-fluoro-5-[(methylsulfonyl)amino]phenyl}-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 9.680255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45020938
• LogD (pH = 7.4): -0.45219988
• Log P: -0.45018387
• 摩尔折射率: 93.6027 cm^3
• 极化性: 35.990803 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.26
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2