(2S,4R)-4-amino-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 643861
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCc1c(ncs1)C
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C15H24N4O2S/c1-9(2)18-15(21)12-6-11(16)7-19(12)14(20)5-4-13-10(3)17-8-22-13/h8-9,11-12H,4-7,16H2,1-3H3,(H,18,21)/t11-,12+/m1/s1
• InChIKey: VBMBMWFKNFEBJF-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-isopropyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.290197
• LogD (pH = 7.4): -2.0880783
• Log P: -0.35015127
• Molar Refractivity: 85.5528 cm^3
• Polarizability: 33.377098 Å^3
• Polar Surface Area: 88.32 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: -0.31
• LOG S: -2.61
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5