3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1H-indazol-5-yl)benzamide

• ChemBase编号: 449170
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(C(=O)Nc2cc3c([nH]nc3)cc2)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)C(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C22H24N4O2/c27-20-10-18-5-6-19(11-20)26(18)13-14-2-1-3-15(8-14)22(28)24-17-4-7-21-16(9-17)12-23-25-21/h1-4,7-9,12,18-20,27H,5-6,10-11,13H2,(H,23,25)(H,24,28)/t18-,19+,20+
• InChIKey: VQGRAKSFQOMZLM-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1H-indazol-5-yl)benzamide
• IUPAC传统名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1H-indazol-5-yl)benzamide
• 别名: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-1H-indazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.170598
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2501691
• LogD (pH = 7.4): 1.5083191
• Log P: 2.1729805
• 摩尔折射率: 110.755 cm^3
• 极化性: 42.67075 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4