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

• ChemBase ID: 423470
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)cn(nc1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-22-13-17(9-21-22)20(25)24-12-16-3-6-18(24)14-23(11-16)10-15-4-7-19(26-2)8-5-15/h4-5,7-9,13,16,18H,3,6,10-12,14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: YYAYZDOQUQBOOT-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8955469
• LogD (pH = 7.4): 0.8773622
• Log P: 1.6831058
• Molar Refractivity: 112.7805 cm^3
• Polarizability: 38.6476 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -2.56
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4