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

• ChemBase ID: 325636
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C16H23N3O3/c1-22-8-7-18-9-12-4-5-13(18)11-19(10-12)16(21)14-3-2-6-17-15(14)20/h2-3,6,12-13H,4-5,7-11H2,1H3,(H,17,20)/t12-,13-/m1/s1
• InChIKey: CDXGQUGZVVRADK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1319758
• LogD (pH = 7.4): 0.63434714
• Log P: 1.2804986
• Molar Refractivity: 83.9823 cm^3
• Polarizability: 32.073997 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: -0.91
• LOG S: -1.96
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4