(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 686672
• Molecular Formular: C23H25N3OS
• Molecular Mass: 391.5291
• Monoisotopic Mass: 391.17183344
• SMILES: N1(Cc2c(ncs2)C)[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)[C@@H]1CCCN1Cc1scnc1C
• InChI: InChI=1S/C23H25N3OS/c1-16-6-3-7-18(12-16)19-8-4-9-20(13-19)25-23(27)21-10-5-11-26(21)14-22-17(2)24-15-28-22/h3-4,6-9,12-13,15,21H,5,10-11,14H2,1-2H3,(H,25,27)/t21-/m0/s1
• InChIKey: LIMWSMMMIZILRC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methylbiphenyl-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7416463
• LogD (pH = 7.4): 4.279549
• Log P: 4.5279307
• Molar Refractivity: 116.0103 cm^3
• Polarizability: 45.228786 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.6
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5