3-(3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 823620
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C(=O)CCn2nc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1ccn(n1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-19-11-14-26(24-19)15-12-23(28)27-17-21-9-10-22(27)18-25(16-21)13-5-8-20-6-3-2-4-7-20/h2-4,6-7,11,14,21-22H,5,8-10,12-13,15-18H2,1H3/t21-,22+/m0/s1
• InChIKey: IJUUYNIRRLLGSE-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5449815
• LogD (pH = 7.4): 0.9175949
• Log P: 2.7627902
• Molar Refractivity: 123.7926 cm^3
• Polarizability: 43.639454 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -5.09
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7