1-[(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 830924
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H26N2O3/c1-14(22)19-11-16-2-5-17(13-19)20(12-16)10-15-3-6-18(7-4-15)23-9-8-21/h3-4,6-7,16-17,21H,2,5,8-13H2,1H3/t16-,17+/m0/s1
• InChIKey: KMSCOZVGUCRVFK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: 2-(4-{[(1R*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9618886
• LogD (pH = 7.4): -0.18820268
• Log P: 0.7109694
• Molar Refractivity: 89.4989 cm^3
• Polarizability: 34.997173 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.25
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5