(2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 792932
• Molecular Formular: C14H22N4O2S2
• Molecular Mass: 342.48008
• Monoisotopic Mass: 342.11841796
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)CSC
• InChI: InChI=1S/C14H22N4O2S2/c1-3-15-14(20)11-6-10(17-12(19)9-21-2)7-18(11)8-13-16-4-5-22-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,15,20)(H,17,19)/t10-,11-/m0/s1
• InChIKey: IFDAVFMAAGMINC-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(methylthio)acetyl]amino}-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42627203
• LogD (pH = 7.4): -0.30801466
• Log P: -0.3062779
• Molar Refractivity: 88.8739 cm^3
• Polarizability: 34.694614 Å^3
• Polar Surface Area: 74.33 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: 0.43
• LOG S: -2.06
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7