(2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 702257
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1sccc1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C17H23N5O2S/c1-2-19-17(24)15-6-12(9-22(15)10-13-8-18-11-20-13)21-16(23)7-14-4-3-5-25-14/h3-5,8,11-12,15H,2,6-7,9-10H2,1H3,(H,18,20)(H,19,24)(H,21,23)/t12-,15-/m0/s1
• InChIKey: VZOJRGLPDOOYFV-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[(2-thienylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -0.68310857
• LogD (pH = 7.4): 0.02604047
• Log P: 0.058411304
• Molar Refractivity: 95.9027 cm^3
• Polarizability: 37.057774 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.903746
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: -1.25
• LOG S: -2.08
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4