(1R,5R)-6-benzyl-3-(3-methoxy-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 560855
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-17-8-10-20(12-22(17)27-2)23(26)25-15-19-9-11-21(16-25)24(14-19)13-18-6-4-3-5-7-18/h3-8,10,12,19,21H,9,11,13-16H2,1-2H3/t19-,21-/m1/s1
• InChIKey: KPRSABHZIAANGN-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(3-methoxy-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(3-methoxy-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-(3-methoxy-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9526196
• LogD (pH = 7.4): 2.7143342
• Log P: 3.7686672
• Molar Refractivity: 108.9183 cm^3
• Polarizability: 41.84578 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -4.98
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4