(1S,5R)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 313822
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H19N5O2S/c25-18-13-4-5-15(24(18)8-14-11-27-12-20-14)9-23(7-13)19(26)16-10-22-6-2-1-3-17(22)21-16/h1-3,6,10-13,15H,4-5,7-9H2/t13-,15+/m0/s1
• InChIKey: XNEBGKFPZMDGTB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6611701
• LogD (pH = 7.4): 0.66574115
• Log P: 0.66579974
• Molar Refractivity: 101.2797 cm^3
• Polarizability: 38.043045 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.38
• LOG S: -2.97
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 3