(1S,5R)-6-benzyl-3-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 655554
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: N1([C@H]2CN(Cc3oc(c4n[nH]cc4)cc3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C22H26N4O/c1-2-4-17(5-3-1)13-26-14-18-6-7-19(26)15-25(12-18)16-20-8-9-22(27-20)21-10-11-23-24-21/h1-5,8-11,18-19H,6-7,12-16H2,(H,23,24)/t18-,19+/m0/s1
• InChIKey: LVZNCDRZTIQLSD-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-benzyl-3-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.20732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36796796
• LogD (pH = 7.4): 1.5857086
• Log P: 3.373829
• Molar Refractivity: 107.8048 cm^3
• Polarizability: 42.764206 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.3