(1R,5S)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 848125
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(cc(nn1C)C1CC1)NC(=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)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C16H23N5O2/c1-19-12-6-5-11(15(19)22)8-21(9-12)16(23)17-14-7-13(10-3-4-10)18-20(14)2/h7,10-12H,3-6,8-9H2,1-2H3,(H,17,23)/t11-,12+/m1/s1
• InChIKey: SWXFUWPKLCSJRS-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.234585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5104341
• LogD (pH = 7.4): 0.5107454
• Log P: 0.51075
• 摩尔折射率: 97.0832 cm^3
• 极化性: 32.328835 Å^3
• 极化表面积: 70.47 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: 0.3
• LOG S: -3.08
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2