N-[(3R,5S)-1-(furan-3-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 338624
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@H](N(Cc2cocc2)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-11(2)19-18(24)16-6-14(8-22(16)7-13-4-5-25-9-13)21-17(23)15-10-26-12(3)20-15/h4-5,9-11,14,16H,6-8H2,1-3H3,(H,19,24)(H,21,23)/t14-,16+/m1/s1
• InChIKey: SYJVBKWCWUXCEE-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-(furan-3-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-(furan-3-ylmethyl)-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: (4R)-1-(3-furylmethyl)-N-isopropyl-4-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28165388
• LogD (pH = 7.4): 0.9085745
• Log P: 0.9268911
• Molar Refractivity: 98.7381 cm^3
• Polarizability: 37.82036 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.19
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6