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

• ChemBase编号: 589794
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cnoc1C)C
• InChI: InChI=1S/C16H25N3O3S/c1-12(2)6-7-18-9-14-4-5-15(18)11-19(10-14)23(20,21)16-8-17-22-13(16)3/h6,8,14-15H,4-5,7,9-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OXSCKDIPTGIJQZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-methyl-1,2-oxazol-4-ylsulfonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(5-methyl-4-isoxazolyl)sulfonyl]-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): -0.35288042
• LogD (pH = 7.4): 1.1485776
• Log P: 1.3691872
• 摩尔折射率: 91.5907 cm^3
• 极化性: 35.3187 Å^3
• 极化表面积: 66.65 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: 2.42
• LOG S: -2.73
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3