3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase ID: 355731
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O/c29-24(23-21-7-3-4-8-22(21)25-26-23)28-14-16-9-10-19(28)15-27(13-16)20-11-17-5-1-2-6-18(17)12-20/h1-8,16,19-20H,9-15H2,(H,25,26)/t16-,19+/m0/s1
• InChIKey: XQJAHGXIHJGDOM-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• Synonyms: 3-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33131024
• LogD (pH = 7.4): 1.9435259
• Log P: 3.2640736
• Molar Refractivity: 114.7918 cm^3
• Polarizability: 44.703583 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.42
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2