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

• ChemBase ID: 665899
• Molecular Formular: C19H29ClN2O2
• Molecular Mass: 352.89876
• Monoisotopic Mass: 352.19175586
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCOc1c(cc(cc1)C)Cl)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCOc1ccc(cc1Cl)C
• InChI: InChI=1S/C19H29ClN2O2/c1-15-3-6-19(18(20)11-15)24-10-7-21-12-16-4-5-17(14-21)22(13-16)8-9-23-2/h3,6,11,16-17H,4-5,7-10,12-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: AUKLOLSILFCBCR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.060522683
• LogD (pH = 7.4): 1.4880023
• Log P: 3.3219154
• Molar Refractivity: 99.3013 cm^3
• Polarizability: 39.037426 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: 3.17
• LOG S: -3.47
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7