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

• ChemBase ID: 346142
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sccc2)C1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1cccs1
• InChI: InChI=1S/C16H20N4O2S2/c1-2-17-15(21)12-8-11(19-16(22)13-4-3-6-23-13)9-20(12)10-14-18-5-7-24-14/h3-7,11-12H,2,8-10H2,1H3,(H,17,21)(H,19,22)/t11-,12-/m0/s1
• InChIKey: VMEGPVWREUOJIJ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76598614
• LogD (pH = 7.4): 0.84608024
• Log P: 0.8472033
• Molar Refractivity: 93.9541 cm^3
• Polarizability: 36.021515 Å^3
• Polar Surface Area: 74.33 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: 1.29
• LOG S: -2.96
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6