(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(propane-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 580653
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C16H27N3O3S/c1-4-7-23(20,21)19-9-14-5-6-15(19)10-18(8-14)11-16-12(2)17-22-13(16)3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: JBRFRXXGFDBROU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(propane-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(propane-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(propylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2380497
• LogD (pH = 7.4): 0.41055816
• Log P: 0.78077793
• 摩尔折射率: 90.924 cm^3
• 极化性: 35.50919 Å^3
• 极化表面积: 66.65 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: 1.85
• LOG S: -2.26
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4