(1R,5R)-6-(5-fluoro-2-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 586133
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(ccc(c3)F)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H24FN3O3S/c1-12-4-6-14(18)8-16(12)17(22)21-10-13-5-7-15(21)11-20(9-13)25(23,24)19(2)3/h4,6,8,13,15H,5,7,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: NWSGEWDEONWFOX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(5-fluoro-2-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(5-fluoro-2-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(5-fluoro-2-methylbenzoyl)-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): 1.0577966
• LogD (pH = 7.4): 1.0577981
• Log P: 1.0577981
• 摩尔折射率: 94.4992 cm^3
• 极化性: 36.62317 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: 0.08
• LOG S: -3.27
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1