(2S,4R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 736546
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1sccc1)Cc1nc(ccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(n1)C)NC(=O)Cc1cccs1
• InChI: InChI=1S/C19H24N4O2S/c1-13-5-3-6-14(21-13)11-23-12-15(9-17(23)19(25)20-2)22-18(24)10-16-7-4-8-26-16/h3-8,15,17H,9-12H2,1-2H3,(H,20,25)(H,22,24)/t15-,17+/m1/s1
• InChIKey: GYIJCBUDEYXOOG-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-4-[(2-thienylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3506194
• LogD (pH = 7.4): 0.7261485
• Log P: 0.73377115
• Molar Refractivity: 100.6339 cm^3
• Polarizability: 39.24083 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -1.56
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6