3-(4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 434170
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)CCc2ccc(cc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c26-21-9-5-17(6-10-21)7-11-22(27)25-14-18-4-8-20(25)16-24(13-18)15-19-3-1-2-12-23-19/h1-3,5-6,9-10,12,18,20,26H,4,7-8,11,13-16H2/t18-,20+/m0/s1
• InChIKey: WHDNPYHFJJYQOD-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: 4-{3-oxo-3-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}phenol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.7367334
• LogD (pH = 7.4): 2.1978126
• Log P: 2.3978853
• Molar Refractivity: 105.3681 cm^3
• Polarizability: 41.160774 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.507215
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.9
• LOG S: -1.61
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4