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

• ChemBase编号: 751015
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: N1(C(=O)Nc2c3[nH]ncc3ccc2)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)C(=O)N2)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C15H17N5O2/c21-14-10-4-5-11(17-14)8-20(7-10)15(22)18-12-3-1-2-9-6-16-19-13(9)12/h1-3,6,10-11H,4-5,7-8H2,(H,16,19)(H,17,21)(H,18,22)/t10-,11+/m1/s1
• InChIKey: GXVCFVGHQWPMIB-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.485084
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.18178816
• LogD (pH = 7.4): 0.1814702
• Log P: 0.18181834
• 摩尔折射率: 82.0542 cm^3
• 极化性: 31.465435 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.98
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1