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

• ChemBase编号: 452691
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnccc3)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)c1cccnc1
• InChI: InChI=1S/C15H22N4O3S/c1-17(2)23(21,22)18-9-12-5-6-14(11-18)19(10-12)15(20)13-4-3-7-16-8-13/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: YQIYDQNKXCDCHR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(3-pyridinylcarbonyl)-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): -0.820919
• LogD (pH = 7.4): -0.81605995
• Log P: -0.8159976
• 摩尔折射率: 87.0847 cm^3
• 极化性: 34.273983 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -1.8
• LOG S: -1.44
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1