(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 858577
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H26N4O3S/c1-11(2)7-8-21-15-6-5-14(17(21)22)9-20(10-15)25(23,24)16-12(3)18-19-13(16)4/h7,14-15H,5-6,8-10H2,1-4H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: KQIUYJLXONENLT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.982001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78047717
• LogD (pH = 7.4): 0.7805468
• Log P: 0.78066003
• 摩尔折射率: 98.1008 cm^3
• 极化性: 37.605362 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 2.69
• LOG S: -4.17
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3