(1R,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 624099
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(n(nc3C)CC)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H31N5O2S/c1-6-22-14(3)17(13(2)18-22)12-20-9-15-7-8-16(20)11-21(10-15)25(23,24)19(4)5/h15-16H,6-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: XJWNXQZMRYKIKA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)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): -1.8004616
• LogD (pH = 7.4): -0.17588083
• Log P: 0.1606787
• 摩尔折射率: 112.3057 cm^3
• 极化性: 39.597248 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.32
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3