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

• ChemBase ID: 347271
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCc1cscc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCc1cscc1
• InChI: InChI=1S/C15H23N3O2S/c1-10(2)17-15(20)13-7-12(16)8-18(13)14(19)4-3-11-5-6-21-9-11/h5-6,9-10,12-13H,3-4,7-8,16H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: IGYCVBFQQGDONA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.392759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4320242
• LogD (pH = 7.4): -1.2302344
• Log P: 0.50768834
• Molar Refractivity: 82.9206 cm^3
• Polarizability: 32.471485 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -2.05
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5