(1S,6R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 623046
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CC[C@@H]2N[C@H](C1)CC2)C
• InChI: InChI=1S/C12H20N4O2S/c1-8-12(9(2)15-14-8)19(17,18)16-6-5-10-3-4-11(7-16)13-10/h10-11,13H,3-7H2,1-2H3,(H,14,15)/t10-,11+/m1/s1
• InChIKey: INJUGKXBZSXERA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 11.028832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5091712
• LogD (pH = 7.4): -2.8231454
• Log P: -0.6307461
• 摩尔折射率: 73.9401 cm^3
• 极化性: 28.952608 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.6
• LOG S: -0.78
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1