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

• ChemBase ID: 581205
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C16H23N3O2/c1-2-8-18-9-12-5-6-13(18)11-19(10-12)16(21)14-4-3-7-17-15(14)20/h3-4,7,12-13H,2,5-6,8-11H2,1H3,(H,17,20)/t12-,13-/m1/s1
• InChIKey: GYGRLVZFESQTSV-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.036668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72727156
• LogD (pH = 7.4): 0.9801042
• Log P: 2.079504
• Molar Refractivity: 82.2114 cm^3
• Polarizability: 31.362524 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -1.66
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3