N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 702593
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)Nc1nn(cc1)C)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)CC(=O)Nc1ccn(n1)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)6-9-23-15-5-4-14(18(23)25)10-22(11-15)12-17(24)19-16-7-8-21(3)20-16/h6-8,14-15H,4-5,9-12H2,1-3H3,(H,19,20,24)/t14-,15+/m0/s1
• InChIKey: KOFVKTDTBAPWCH-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.393313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3250205
• LogD (pH = 7.4): 1.2054088
• Log P: 1.2436881
• 摩尔折射率: 110.2298 cm^3
• 极化性: 36.928642 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.57
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5