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

• ChemBase ID: 853606
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1cccnc1O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H25N3O3/c22-17-16(2-1-7-19-17)18(23)21-11-13-3-4-15(21)12-20(10-13)14-5-8-24-9-6-14/h1-2,7,13-15H,3-6,8-12H2,(H,19,22)/t13-,15+/m0/s1
• InChIKey: YKSSXYHJOQOGFK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.049699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7989442
• LogD (pH = 7.4): -0.18119115
• Log P: 1.0604095
• Molar Refractivity: 91.4143 cm^3
• Polarizability: 35.025204 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.64
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 2