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

• ChemBase编号: 832726
• 分子式: C17H23F2N3O4S
• 平均质量: 403.4440264
• 单一同位素质量: 403.13773367
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ccc(OC(F)F)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C17H23F2N3O4S/c1-20(2)27(24,25)21-9-12-3-6-14(11-21)22(10-12)16(23)13-4-7-15(8-5-13)26-17(18)19/h4-5,7-8,12,14,17H,3,6,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: MOINBWBRVYYKPU-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1707603
• LogD (pH = 7.4): 1.1707618
• Log P: 1.1707618
• 摩尔折射率: 95.7137 cm^3
• 极化性: 37.25958 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.52
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3