(1S,5R)-3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 372101
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-10-23-16-9-8-14(19(23)26)12-22(13-16)20(27)17-11-18(25)24(21-17)15-6-4-3-5-7-15/h3-7,11,14,16,21H,2,8-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: KRKNCEROQOSTHU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0112605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44229442
• LogD (pH = 7.4): -0.21767546
• Log P: 0.9798412
• Molar Refractivity: 112.0541 cm^3
• Polarizability: 38.454582 Å^3
• Polar Surface Area: 72.96 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: 1.01
• LOG S: -2.75
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4