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

• ChemBase ID: 343462
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H20N4O2S/c22-15-2-1-5-18-16(15)17(23)21-7-12-3-4-14(21)9-20(6-12)8-13-10-24-11-19-13/h1-2,5,10-12,14,22H,3-4,6-9H2/t12-,14+/m0/s1
• InChIKey: VBPBORMNTQUUIH-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.552629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.779281
• LogD (pH = 7.4): 1.3952023
• Log P: 1.4723012
• Molar Refractivity: 91.5521 cm^3
• Polarizability: 35.085117 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.24
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3