1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase ID: 633051
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cn3nc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(16-26-14-19-8-4-5-9-21(19)24-26)27-13-17-10-11-20(27)15-25(12-17)23(29)18-6-2-1-3-7-18/h1-9,14,17,20H,10-13,15-16H2/t17-,20+/m0/s1
• InChIKey: ZYLRNDXXXYMWJR-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(indazol-2-yl)ethanone
• Synonyms: 2-{2-[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.393085
• LogD (pH = 7.4): 2.3931
• Log P: 2.3931003
• Molar Refractivity: 121.553 cm^3
• Polarizability: 43.398914 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.97
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3