(1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 479270
• 分子式: C13H22N4O4S2
• 平均质量: 362.46818
• 单一同位素质量: 362.1082472
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O4S2/c1-3-15-10-13(6-14-15)23(20,21)17-8-11-4-5-12(17)9-16(7-11)22(2,18)19/h6,10-12H,3-5,7-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: LIPKEVGWRJVQLX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethylpyrazol-4-ylsulfonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.049567
• LogD (pH = 7.4): -1.0495645
• Log P: -1.0495644
• 摩尔折射率: 97.405 cm^3
• 极化性: 34.76612 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.39
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2