(1R,5R)-6-(cyclobutylmethyl)-3-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 656734
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H30N4O/c1-16-21(19-8-3-2-4-9-19)24-25-22(16)23(28)27-14-18-10-11-20(15-27)26(13-18)12-17-6-5-7-17/h2-4,8-9,17-18,20H,5-7,10-15H2,1H3,(H,24,25)/t18-,20-/m1/s1
• InChIKey: HZKJLUCKDGLMDB-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.72332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39760235
• LogD (pH = 7.4): 1.8903673
• Log P: 3.5459003
• Molar Refractivity: 112.7146 cm^3
• Polarizability: 44.1497 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: 2.87
• LOG S: -4.41
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4