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

• ChemBase编号: 513933
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(no3)CC(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H28N4O4S/c1-12(2)7-14-8-16(25-18-14)17(22)21-10-13-5-6-15(21)11-20(9-13)26(23,24)19(3)4/h8,12-13,15H,5-7,9-11H2,1-4H3/t13-,15+/m0/s1
• InChIKey: DDMVRRIWWRJMQQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(3-isobutylisoxazol-5-yl)carbonyl]-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): 0.24971308
• LogD (pH = 7.4): 0.24971512
• Log P: 0.24971515
• 摩尔折射率: 98.9291 cm^3
• 极化性: 38.4925 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.37
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3