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

• ChemBase ID: 555295
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-8-hydroxy-N-(1-methyl-1H-indazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-8-hydroxy-N-(1-methylindazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-hydroxy-N-(1-methyl-1H-indazol-5-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.135841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58446586
• LogD (pH = 7.4): 0.5844806
• Log P: 0.58448154
• Molar Refractivity: 95.3771 cm^3
• Polarizability: 32.62402 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -1.9
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 1