(2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 865290
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(cc2)CC)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C19H27N3O3S/c1-4-13-6-8-14(9-7-13)18(24)21-15-10-16(19(25)20-5-2)22(11-15)17(23)12-26-3/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1
• InChIKey: QJCUAKGTOXUERQ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(4-ethylbenzoyl)amino]-1-[(methylthio)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2763484
• LogD (pH = 7.4): 1.2763486
• Log P: 1.2763486
• Molar Refractivity: 104.3098 cm^3
• Polarizability: 39.95099 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.45
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7