(1S,5R)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 837577
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C18H28N2O/c1-13-14(2)18(21-4)8-6-16(13)11-20-10-15-5-7-17(20)12-19(3)9-15/h6,8,15,17H,5,7,9-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: BOJMGEDABBUSST-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-methoxy-2,3-dimethylbenzyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.67371017
• LogD (pH = 7.4): 0.98717767
• Log P: 3.2010198
• Molar Refractivity: 89.0178 cm^3
• Polarizability: 34.567554 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -2.79
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3