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

• ChemBase编号: 653034
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3onc(c3)CC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H26N4O3S/c1-4-13-7-15(22-16-13)11-18-8-12-5-6-14(18)10-19(9-12)23(20,21)17(2)3/h7,12,14H,4-6,8-11H2,1-3H3/t12-,14-/m1/s1
• InChIKey: DAAUQYURPZVUQS-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(3-ethyl-5-isoxazolyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1959225
• LogD (pH = 7.4): 0.055681575
• Log P: 0.16153173
• 摩尔折射率: 89.4504 cm^3
• 极化性: 35.28082 Å^3
• 极化表面积: 69.89 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: -0.41
• LOG S: -1.65
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3