(1S,5R)-3-(butane-1-sulfonyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 848240
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: N1(C(=O)[C@@H]2CN(S(=O)(=O)CCCC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O4S/c1-4-5-8-25(22,23)19-9-14-6-7-15(10-19)20(17(14)21)11-16-12(2)18-24-13(16)3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: GWQNYMIYWSZFGR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(butane-1-sulfonyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(butane-1-sulfonyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(butylsulfonyl)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.565768
• LogD (pH = 7.4): 0.5658101
• Log P: 0.5658106
• 摩尔折射率: 95.1982 cm^3
• 极化性: 37.084026 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5