(1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 764224
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3onc(c3)CC)C[C@H](C1)CC2)C
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O3S/c1-3-12-6-14(20-15-12)10-16-7-11-4-5-13(16)9-17(8-11)21(2,18)19/h6,11,13H,3-5,7-10H2,1-2H3/t11-,13-/m1/s1
• InChIKey: AEOMRPYBGNZQHW-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-ethylisoxazol-5-yl)methyl]-3-(methylsulfonyl)-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): -1.2691115
• LogD (pH = 7.4): 0.044297393
• Log P: 0.170234
• 摩尔折射率: 80.8823 cm^3
• 极化性: 31.91948 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: 0.86
• LOG S: -1.21
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3