(1R,5R)-6-(3,4-difluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 374515
• 分子式: C16H21F2N3O3S
• 平均质量: 373.4180464
• 单一同位素质量: 373.12716899
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(c(cc3)F)F)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2N3O3S/c1-19(2)25(23,24)20-8-11-3-5-13(10-20)21(9-11)16(22)12-4-6-14(17)15(18)7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: YJQZQIGGTDNKML-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3,4-difluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(3,4-difluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(3,4-difluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6870772
• LogD (pH = 7.4): 0.6870787
• Log P: 0.6870787
• 摩尔折射率: 89.6744 cm^3
• 极化性: 34.635853 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.02
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1