(1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 624009
• 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)CCc3c(onc3C)C)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)CCc1c(C)noc1C
• InChI: InChI=1S/C17H28N4O4S/c1-12-16(13(2)25-18-12)7-8-17(22)21-10-14-5-6-15(21)11-20(9-14)26(23,24)19(3)4/h14-15H,5-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: AFBPUTATHHYPGC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-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): -0.47816974
• LogD (pH = 7.4): -0.4781149
• Log P: -0.47811422
• 摩尔折射率: 99.0772 cm^3
• 极化性: 38.615044 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: -0.33
• LOG S: -3.03
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3