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

• ChemBase编号: 626086
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1c(onc1)C)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1oncc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-14-18(9-19-24-14)25(22,23)21-12-16-7-8-17(21)13-20(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: WENGUIBRWQJOLS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32049268
• LogD (pH = 7.4): 1.3414197
• Log P: 1.7324142
• 摩尔折射率: 97.0851 cm^3
• 极化性: 37.773243 Å^3
• 极化表面积: 66.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.6
• 极化表面积: 66.65 Å^2