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

• ChemBase ID: 363383
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccccc2)C1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c1-2-19-18(24)15-10-14(11-22(15)12-16-20-8-9-25-16)21-17(23)13-6-4-3-5-7-13/h3-9,14-15H,2,10-12H2,1H3,(H,19,24)(H,21,23)/t14-,15-/m0/s1
• InChIKey: LMKARVZDBJAFHE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-benzamido-N-ethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-benzamido-N-ethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(benzoylamino)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6526165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77245665
• LogD (pH = 7.4): 0.931859
• Log P: 0.93432194
• Molar Refractivity: 97.0642 cm^3
• Polarizability: 37.29121 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: 1.45
• LOG S: -3.05
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6