(1R,5S,8S)-8-hydroxy-N-(1-methyl-1H-indazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 555295
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: N1(C(=O)Nc2cc3c(n(nc3)C)cc2)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C16H20N4O2/c1-19-14-5-4-13(6-12(14)7-17-19)18-16(22)20-8-10-2-3-11(9-20)15(10)21/h4-7,10-11,15,21H,2-3,8-9H2,1H3,(H,18,22)/t10-,11+,15+
• InChIKey: RXTWBECKGXVAJL-HBYGRHMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-hydroxy-N-(1-methyl-1H-indazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-hydroxy-N-(1-methylindazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-hydroxy-N-(1-methyl-1H-indazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.135841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58446586
• LogD (pH = 7.4): 0.5844806
• Log P: 0.58448154
• 摩尔折射率: 95.3771 cm^3
• 极化性: 32.62402 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.59
• LOG S: -1.9
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 1