(1R,5S,6S)-3-[(2E)-2-methylbut-2-en-1-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 698242
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c12n(cc(n1)CNC(=O)[C@@H]1[C@@H]3[C@H]1CN(C3)C/C(=C/C)/C)cc(s2)C
• Canonical SMILES: C/C=C(/CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCc1cn2c(n1)sc(c2)C)\C
• InChI: InChI=1S/C18H24N4OS/c1-4-11(2)6-21-9-14-15(10-21)16(14)17(23)19-5-13-8-22-7-12(3)24-18(22)20-13/h4,7-8,14-16H,5-6,9-10H2,1-3H3,(H,19,23)/b11-4+/t14-,15+,16+
• InChIKey: DZSRCGUSXGOIAX-ULJIXOIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-3-[(2E)-2-methylbut-2-en-1-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-3-[(2E)-2-methylbut-2-en-1-yl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-[(2E)-2-methylbut-2-en-1-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.587608
• LogD (pH = 7.4): -0.02822087
• Log P: 1.6901528
• Molar Refractivity: 108.7472 cm^3
• Polarizability: 36.867344 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.22
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5