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

• ChemBase ID: 472560
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cn(nc1)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H30N4O/c1-3-25-15-19(10-22-25)14-24-13-18-4-7-20(24)16-23(12-18)11-17-5-8-21(26-2)9-6-17/h5-6,8-10,15,18,20H,3-4,7,11-14,16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: DVDNPPDLDBXFMP-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36206865
• LogD (pH = 7.4): 1.687556
• Log P: 2.6833181
• Molar Refractivity: 117.2 cm^3
• Polarizability: 41.023945 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -2.45
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6