(2S,4S)-4-amino-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 538477
• Molecular Formular: C13H20N4O2S2
• Molecular Mass: 328.4535
• Monoisotopic Mass: 328.1027679
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H20N4O2S2/c1-3-20-13-16-9(7-21-13)5-11(18)17-6-8(14)4-10(17)12(19)15-2/h7-8,10H,3-6,14H2,1-2H3,(H,15,19)/t8-,10-/m0/s1
• InChIKey: JGWFCALSPVJQJR-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8202934
• LogD (pH = 7.4): -1.6184822
• Log P: 0.11943497
• Molar Refractivity: 83.9128 cm^3
• Polarizability: 32.87384 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -2.72
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5