(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 509270
• 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)[C@H](C1)CC2)Cc1c(onc1C)C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C17H28N4O4S/c1-5-19(6-2)26(23,24)20-9-14-7-8-15(10-20)21(17(14)22)11-16-12(3)18-25-13(16)4/h14-15H,5-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: PBLBMNKERMLHTM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-N,N-diethyl-7-oxo-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): -0.20540747
• LogD (pH = 7.4): -0.20536454
• Log P: -0.20536399
• 摩尔折射率: 99.2661 cm^3
• 极化性: 38.613373 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.16
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4