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

• ChemBase ID: 449170
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1H-indazol-5-yl)benzamide
• IUPAC Traditional name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1H-indazol-5-yl)benzamide
• Synonyms: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-1H-indazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170598
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2501691
• LogD (pH = 7.4): 1.5083191
• Log P: 2.1729805
• Molar Refractivity: 110.755 cm^3
• Polarizability: 42.67075 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.97
• LOG S: -3.63
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4