1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase ID: 729929
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-24-8-9-25-14-19(23)22-12-16-4-7-18(22)13-21(11-16)10-15-2-5-17(20)6-3-15/h2-3,5-6,16,18H,4,7-14H2,1H3/t16-,18+/m0/s1
• InChIKey: NVSXWPYQKDRMBI-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyethoxy)ethanone
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(2-methoxyethoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.77349
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9122432
• LogD (pH = 7.4): 0.84156513
• Log P: 1.4803475
• Molar Refractivity: 94.4567 cm^3
• Polarizability: 36.609142 Å^3
• Polar Surface Area: 42.01 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: 1.75
• LOG S: -3.25
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7