(2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 497182
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O3S/c1-15(2)23-22(26)21-12-20(28-19-10-8-18(27-3)9-11-19)14-24(21)13-16-4-6-17(25)7-5-16/h4-11,15,20-21,25H,12-14H2,1-3H3,(H,23,26)/t20-,21+/m1/s1
• InChIKey: HIHGFTWCABWDHJ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(4-hydroxyphenyl)methyl]-N-isopropyl-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(4-hydroxybenzyl)-N-isopropyl-4-[(4-methoxyphenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.494162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4437423
• LogD (pH = 7.4): 3.073612
• Log P: 3.4260921
• Molar Refractivity: 114.3509 cm^3
• Polarizability: 44.664413 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -3.68
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5