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

• ChemBase ID: 786823
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-19-18(7-4-10-21-19)20(25)23-13-16-8-9-17(23)14-22(12-16)11-15-5-2-1-3-6-15/h1-7,10,16-17H,8-9,11-14H2,(H,21,24)/t16-,17+/m0/s1
• InChIKey: GFSUFPIBWUXDOV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.020845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47690442
• LogD (pH = 7.4): 2.2499352
• Log P: 3.029624
• Molar Refractivity: 97.5514 cm^3
• Polarizability: 37.26572 Å^3
• Polar Surface Area: 56.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.37
• Polar Surface Area: 56.67 Å^2