(1R,5S)-6-methyl-3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 752284
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C18H20N4O3/c1-20-14-8-7-12(17(20)24)10-21(11-14)18(25)15-9-16(23)22(19-15)13-5-3-2-4-6-13/h2-6,9,12,14,19H,7-8,10-11H2,1H3/t12-,14+/m1/s1
• InChIKey: UCNVRJDGKUORMK-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.01126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43703553
• LogD (pH = 7.4): -1.0970058
• Log P: 0.10051081
• 摩尔折射率: 102.7815 cm^3
• 极化性: 34.785076 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.94
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 2