(2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 392333
• Molecular Formular: C15H24N4O2S2
• Molecular Mass: 356.50666
• Monoisotopic Mass: 356.13406803
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1scnc1C)NC(=O)CSC
• InChI: InChI=1S/C15H24N4O2S2/c1-4-16-15(21)12-5-11(18-14(20)8-22-3)6-19(12)7-13-10(2)17-9-23-13/h9,11-12H,4-8H2,1-3H3,(H,16,21)(H,18,20)/t11-,12-/m0/s1
• InChIKey: LINBSWSPAWYVAT-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-{[(methylthio)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8474045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8824025
• LogD (pH = 7.4): -0.14138912
• Log P: -0.115634754
• Molar Refractivity: 93.9225 cm^3
• Polarizability: 36.444885 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: -0.81
• LOG S: -2.42
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7