(1R,5S)-N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 700821
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N1C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)C(=O)N2)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-21(2,3)26-18(17(11-22-26)14-7-5-4-6-8-14)24-20(28)25-12-15-9-10-16(13-25)23-19(15)27/h4-8,11,15-16H,9-10,12-13H2,1-3H3,(H,23,27)(H,24,28)/t15-,16+/m1/s1
• InChIKey: RZAURFUESBWNHI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-(2-tert-butyl-4-phenylpyrazol-3-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.98467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.077067
• LogD (pH = 7.4): 2.0770912
• Log P: 2.0770926
• 摩尔折射率: 119.1376 cm^3
• 极化性: 42.18813 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.37
• LOG S: -3.15
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3