5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol

• ChemBase ID: 549057
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O3/c1-11-15(12(2)26-21-11)10-22-7-13-3-4-14(9-22)23(8-13)18(25)16-5-20-17(24)6-19-16/h5-6,13-14H,3-4,7-10H2,1-2H3,(H,20,24)/t13-,14+/m0/s1
• InChIKey: BCJHTBRZYQWVLF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• Synonyms: 5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696912
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8715667
• LogD (pH = 7.4): -0.1568857
• Log P: 0.24783334
• Molar Refractivity: 96.2057 cm^3
• Polarizability: 35.95805 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.5
• LOG S: -2.69
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3