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

• ChemBase ID: 690871
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccnc1O)C1CCC1
• InChI: InChI=1S/C18H23N3O3/c22-16-15(5-2-8-19-16)18(24)21-10-12-6-7-14(21)11-20(9-12)17(23)13-3-1-4-13/h2,5,8,12-14H,1,3-4,6-7,9-11H2,(H,19,22)/t12-,14+/m0/s1
• InChIKey: GCWURQDGDJHLRG-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.013806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.86289
• LogD (pH = 7.4): 1.861882
• Log P: 1.862923
• Molar Refractivity: 89.2102 cm^3
• Polarizability: 34.032043 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -2.63
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2