(1S,5R)-3-benzyl-6-[(2,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 753935
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(Cc2c(ccc(c2)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)OC
• InChI: InChI=1S/C23H30N2O2/c1-26-22-10-11-23(27-2)20(12-22)16-25-15-19-8-9-21(25)17-24(14-19)13-18-6-4-3-5-7-18/h3-7,10-12,19,21H,8-9,13-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: QVZSCEXXAOQDDN-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-[(2,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-[(2,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(2,5-dimethoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24334341
• LogD (pH = 7.4): 2.4499037
• Log P: 3.740979
• Molar Refractivity: 110.0112 cm^3
• Polarizability: 43.14932 Å^3
• Polar Surface Area: 24.94 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: 3.45
• LOG S: -3.81
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6