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

• ChemBase编号: 469676
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)[nH]nc(c1)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)6-7-21-14-5-4-13(16(21)22)9-20(10-14)17(23)15-8-12(3)18-19-15/h6,8,13-14H,4-5,7,9-10H2,1-3H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: FGWMORRIIFZSLJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74552584
• LogD (pH = 7.4): 0.74419165
• Log P: 0.74570936
• 摩尔折射率: 89.7491 cm^3
• 极化性: 33.367737 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3