2-methoxy-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase ID: 863453
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H28N2O4/c1-25-19-10-15(3-5-18(19)23)20(24)22-12-14-2-4-17(22)13-21(11-14)16-6-8-26-9-7-16/h3,5,10,14,16-17,23H,2,4,6-9,11-13H2,1H3/t14-,17+/m0/s1
• InChIKey: IKRVQZRSVUXDHC-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC Traditional name: 2-methoxy-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• Synonyms: 2-methoxy-4-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.740223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.128851
• LogD (pH = 7.4): -0.6988183
• Log P: 0.38872528
• Molar Refractivity: 99.7209 cm^3
• Polarizability: 38.43028 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.37
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3