(2S,4R)-4-amino-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 475583
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1scc(n1)c1ccccc1)N)C
• InChI: InChI=1S/C18H24N4OS/c1-12(2)20-18(23)16-8-14(19)9-22(16)10-17-21-15(11-24-17)13-6-4-3-5-7-13/h3-7,11-12,14,16H,8-10,19H2,1-2H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: QPWXYZKGQDMZGS-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.23186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2844043
• LogD (pH = 7.4): -0.22620845
• Log P: 1.7109516
• Molar Refractivity: 96.1329 cm^3
• Polarizability: 39.16259 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.26
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5