(1S,5R)-6-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 735714
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-25-16-20(13-23-25)22(27)26-15-19-10-11-21(26)17-24(14-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13,16,19,21H,2,6,9-12,14-15,17H2,1H3/t19-,21+/m0/s1
• InChIKey: LXQSZSNVHCLURN-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1-ethylpyrazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27238077
• LogD (pH = 7.4): 1.3189164
• Log P: 2.930815
• Molar Refractivity: 120.4219 cm^3
• Polarizability: 41.581997 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -4.05
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6