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

• ChemBase ID: 795200
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-3-11-24-13-16-9-10-18(24)15-25(14-16)21(26)19-12-20(23(2)22-19)17-7-5-4-6-8-17/h4-8,12,16,18H,3,9-11,13-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: OHYNRSVALHTHCL-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.071347766
• LogD (pH = 7.4): 1.6362077
• Log P: 2.9487112
• Molar Refractivity: 115.619 cm^3
• Polarizability: 41.186466 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -3.36
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4