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

• ChemBase ID: 471416
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C17H26N2O/c1-12-13(2)17(20-3)7-5-15(12)10-19-9-14-4-6-16(11-19)18-8-14/h5,7,14,16,18H,4,6,8-11H2,1-3H3/t14-,16-/m0/s1
• InChIKey: JCIRAKWHGSBKNI-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5434973
• LogD (pH = 7.4): 0.23349372
• Log P: 2.817972
• Molar Refractivity: 83.7231 cm^3
• Polarizability: 32.721886 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -2.71
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3