(2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 665895
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CSC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H29N3O3S/c1-13(2)20-19(24)17-9-15(21-18(23)12-26-4)11-22(17)10-14-6-5-7-16(8-14)25-3/h5-8,13,15,17H,9-12H2,1-4H3,(H,20,24)(H,21,23)/t15-,17+/m1/s1
• InChIKey: AAKXOQOGTUGKFP-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-isopropyl-1-[(3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-isopropyl-1-(3-methoxybenzyl)-4-{[(methylthio)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28767028
• LogD (pH = 7.4): 1.1810423
• Log P: 1.2206666
• Molar Refractivity: 105.2205 cm^3
• Polarizability: 41.223793 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.62
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8