(1R,5R)-6-(2-ethylpyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 426586
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(ncc3)CC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-4-15-9-14(7-8-18-15)17(22)21-11-13-5-6-16(21)12-20(10-13)25(23,24)19(2)3/h7-9,13,16H,4-6,10-12H2,1-3H3/t13-,16+/m0/s1
• InChIKey: MUWQLOSPHONASX-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-ethylpyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2-ethylpyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2-ethylisonicotinoyl)-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): 0.0060058404
• LogD (pH = 7.4): 0.015782254
• Log P: 0.01590844
• 摩尔折射率: 96.3031 cm^3
• 极化性: 37.86434 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -0.9
• LOG S: -2.41
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2