(1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 827673
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H19N5O2S/c25-17-13-4-5-15(24(17)10-14-3-1-2-6-20-14)11-23(9-13)18(26)16-12-22-7-8-27-19(22)21-16/h1-3,6-8,12-13,15H,4-5,9-11H2/t13-,15+/m0/s1
• InChIKey: SCXAFWMPYYYTTB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8053315
• LogD (pH = 7.4): 0.8228081
• Log P: 0.82303584
• Molar Refractivity: 111.4904 cm^3
• Polarizability: 38.05458 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: 0.83
• LOG S: -1.39
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 3