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

• ChemBase编号: 657639
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(c1cn(nc1)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)c1cnn(c1)C)C
• InChI: InChI=1S/C16H24N4O3S/c1-12(2)6-7-20-14-5-4-13(16(20)21)9-19(10-14)24(22,23)15-8-17-18(3)11-15/h6,8,11,13-14H,4-5,7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: AFQHNBKFOURAAD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57340163
• LogD (pH = 7.4): 0.57340455
• Log P: 0.5734046
• 摩尔折射率: 103.5756 cm^3
• 极化性: 35.84753 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 1.62
• LOG S: -3.15
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3