(2S,4S)-4-(2-ethoxyacetamido)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 675198
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COCC)Cc1nccs1
• Canonical SMILES: CCOCC(=O)N[C@H]1C[C@H](N(C1)Cc1nccs1)C(=O)NCC
• InChI: InChI=1S/C15H24N4O3S/c1-3-16-15(21)12-7-11(18-13(20)10-22-4-2)8-19(12)9-14-17-5-6-23-14/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,16,21)(H,18,20)/t11-,12-/m0/s1
• InChIKey: FFSNFIUCADBLEK-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(2-ethoxyacetamido)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(2-ethoxyacetamido)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(ethoxyacetyl)amino]-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9006575
• LogD (pH = 7.4): -0.7396588
• Log P: -0.7371661
• Molar Refractivity: 87.5957 cm^3
• Polarizability: 34.188004 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.12
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8