4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 560270
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCCn3nc(cc3C)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H28N4O3S/c1-13-9-14(2)21(18-13)8-4-5-17(22)20-11-15-6-7-16(20)12-19(10-15)25(3,23)24/h9,15-16H,4-8,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: CLMNUFPQHSKDIJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1R*,5R*)-6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4878188
• LogD (pH = 7.4): -0.48479566
• Log P: -0.48475698
• 摩尔折射率: 107.6009 cm^3
• 极化性: 37.876263 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4