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

• ChemBase ID: 773667
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: N1(C(=O)C2CC2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1nc(sc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CC1)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H24N4O3S/c1-3-18-16(23)14-6-12(8-21(14)17(24)11-4-5-11)20-15(22)7-13-9-25-10(2)19-13/h9,11-12,14H,3-8H2,1-2H3,(H,18,23)(H,20,22)/t12-,14-/m0/s1
• InChIKey: WQLBAILTKIUWKH-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.703296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3689046
• LogD (pH = 7.4): -0.36756378
• Log P: -0.36754665
• Molar Refractivity: 92.9151 cm^3
• Polarizability: 36.07263 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.1
• LOG S: -2.23
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6