(1S,5R)-3-benzyl-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 320548
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4/c1-2-24-15-19(10-21-24)14-23-13-18-8-9-20(23)16-22(12-18)11-17-6-4-3-5-7-17/h3-7,10,15,18,20H,2,8-9,11-14,16H2,1H3/t18-,20+/m0/s1
• InChIKey: MFEROBMEHPWHLR-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2793038
• LogD (pH = 7.4): 1.7732342
• Log P: 2.8409894
• Molar Refractivity: 110.7368 cm^3
• Polarizability: 38.52664 Å^3
• Polar Surface Area: 24.3 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -2.31
• Polar Surface Area: 24.3 Å^2