N-[(3R,5S)-5-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 753158
• Molecular Formular: C17H20N6O3S
• Molecular Mass: 388.4441
• Monoisotopic Mass: 388.13175953
• SMILES: c12nc(cn1ccs2)CNC(=O)[C@H]1NC[C@H](NC(=O)c2c(onc2C)C)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1c(C)noc1C)NCc1nc2n(c1)ccs2
• InChI: InChI=1S/C17H20N6O3S/c1-9-14(10(2)26-22-9)16(25)20-11-5-13(18-6-11)15(24)19-7-12-8-23-3-4-27-17(23)21-12/h3-4,8,11,13,18H,5-7H2,1-2H3,(H,19,24)(H,20,25)/t11-,13+/m1/s1
• InChIKey: BIPSVPSLEXHKNT-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-((3R,5S)-5-{[(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]carbonyl}pyrrolidin-3-yl)-3,5-dimethylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.712186
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.979484
• LogD (pH = 7.4): -2.4844778
• Log P: -0.9405395
• Molar Refractivity: 110.6009 cm^3
• Polarizability: 37.122448 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.42
• LOG S: -2.98
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 5