(2S,4R)-N-ethyl-1-methyl-4-(2-{[(2-methylphenyl)methyl]sulfanyl}acetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 540715
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CSCc1c(C)cccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CSCc1ccccc1C
• InChI: InChI=1S/C18H27N3O2S/c1-4-19-18(23)16-9-15(10-21(16)3)20-17(22)12-24-11-14-8-6-5-7-13(14)2/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,23)(H,20,22)/t15-,16+/m1/s1
• InChIKey: JQUDJJMJCPTQMJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-methyl-4-(2-{[(2-methylphenyl)methyl]sulfanyl}acetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-methyl-4-(2-{[(2-methylphenyl)methyl]sulfanyl}acetamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-methyl-4-({[(2-methylbenzyl)thio]acetyl}amino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.274186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32223693
• LogD (pH = 7.4): 1.3187878
• Log P: 1.3714063
• Molar Refractivity: 99.4289 cm^3
• Polarizability: 38.62783 Å^3
• Polar Surface Area: 61.44 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.81
• Polar Surface Area: 61.44 Å^2