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

• ChemBase编号: 726167
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cscc3)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)c1cscc1
• InChI: InChI=1S/C14H21N3O3S2/c1-15(2)22(19,20)16-7-11-3-4-13(9-16)17(8-11)14(18)12-5-6-21-10-12/h5-6,10-11,13H,3-4,7-9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: HPCORQBDXFFTLB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(3-thienylcarbonyl)-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): 0.18211538
• LogD (pH = 7.4): 0.18211679
• Log P: 0.1821168
• 摩尔折射率: 86.3474 cm^3
• 极化性: 33.870678 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: -0.51
• LOG S: -2.58
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1