3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol

• ChemBase ID: 783120
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C21H25N3O3/c1-27-18-8-5-15(6-9-18)11-23-12-16-4-7-17(14-23)24(13-16)21(26)19-3-2-10-22-20(19)25/h2-3,5-6,8-10,16-17H,4,7,11-14H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: ONIMEDXUZKGAKJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol
• Synonyms: 3-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.016746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6620886
• LogD (pH = 7.4): 2.4007201
• Log P: 2.9784656
• Molar Refractivity: 104.0146 cm^3
• Polarizability: 39.786 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.52
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4