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

• ChemBase编号: 647304
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ncccc3O)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N4O4S/c1-17(2)24(22,23)18-8-11-5-6-12(10-18)19(9-11)15(21)14-13(20)4-3-7-16-14/h3-4,7,11-12,20H,5-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: ZGKIDDQHMTUDHZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(3-hydroxy-2-pyridinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.518909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.087806396
• LogD (pH = 7.4): -0.32206795
• Log P: -0.08371257
• 摩尔折射率: 88.6936 cm^3
• 极化性: 34.930943 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.36
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 1