(1R,5R)-3-methanesulfonyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 422568
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)n2c(nc1C)scc2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-10-13(18-5-6-23-15(18)16-10)14(20)19-8-11-3-4-12(19)9-17(7-11)24(2,21)22/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: CGXQLABBSRQLBL-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7190662
• LogD (pH = 7.4): -0.718257
• Log P: -0.71824664
• Molar Refractivity: 102.5969 cm^3
• Polarizability: 35.30996 Å^3
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.47
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 1