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

• ChemBase编号: 565162
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C13H22N4O2S/c1-9-13(10(2)15-14-9)20(18,19)17-7-11-4-5-12(8-17)16(3)6-11/h11-12H,4-8H2,1-3H3,(H,14,15)/t11-,12-/m1/s1
• InChIKey: HSPUBXSGVYAISR-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.99511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8592592
• LogD (pH = 7.4): -0.2509135
• Log P: 0.07894993
• 摩尔折射率: 79.3094 cm^3
• 极化性: 30.784893 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1