(2S,4S)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 826046
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CN(C)C)Cc1cc(SC)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)SC)NC(=O)CN(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-5-20-19(25)17-10-15(21-18(24)13-22(2)3)12-23(17)11-14-7-6-8-16(9-14)26-4/h6-9,15,17H,5,10-13H2,1-4H3,(H,20,25)(H,21,24)/t15-,17-/m0/s1
• InChIKey: YMGOCIMEYGTOBD-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(N,N-dimethylglycyl)amino]-N-ethyl-1-[3-(methylthio)benzyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.219386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1630504
• LogD (pH = 7.4): 0.46186697
• Log P: 0.8679039
• Molar Refractivity: 108.0462 cm^3
• Polarizability: 42.048588 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.36
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8