(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 581223
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCOc1cc(c(cc1)C)C)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H32N2O2/c1-16-4-7-20(12-17(16)2)24-11-8-21-13-18-5-6-19(15-21)22(14-18)9-10-23-3/h4,7,12,18-19H,5-6,8-11,13-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: LLSNOICBKVXHSL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[2-(3,4-dimethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38532534
• LogD (pH = 7.4): 1.1573336
• Log P: 3.231292
• Molar Refractivity: 99.5377 cm^3
• Polarizability: 38.930363 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -3.25
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7