(1R,5R)-6-(cyclobutylmethyl)-3-(3-phenyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 850783
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28N4O/c27-22(21-11-20(23-24-21)18-7-2-1-3-8-18)26-14-17-9-10-19(15-26)25(13-17)12-16-5-4-6-16/h1-3,7-8,11,16-17,19H,4-6,9-10,12-15H2,(H,23,24)/t17-,19-/m1/s1
• InChIKey: RBXFPYAZXNSTBS-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(3-phenyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(5-phenyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.580789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09951134
• LogD (pH = 7.4): 1.4120862
• Log P: 2.6387084
• Molar Refractivity: 107.6734 cm^3
• Polarizability: 42.382954 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.92
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4