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

• ChemBase编号: 552933
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc4c([nH]3)cccc4)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)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)26(24,25)21-9-12-7-8-13(11-21)22(10-12)17(23)16-18-14-5-3-4-6-15(14)19-16/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: WHGKZERUCOZDLR-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.779585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06510015
• LogD (pH = 7.4): 0.049936697
• Log P: 0.06547792
• 摩尔折射率: 97.6293 cm^3
• 极化性: 39.462357 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.32
• LOG S: -2.99
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1