(2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 863782
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCc1sccc1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)CCc1cccs1
• InChI: InChI=1S/C18H25N5O2S/c1-2-19-18(25)15-10-13(11-23(15)12-16-20-7-8-21-16)22-17(24)6-5-14-4-3-9-26-14/h3-4,7-9,13,15H,2,5-6,10-12H2,1H3,(H,19,25)(H,20,21)(H,22,24)/t13-,15+/m1/s1
• InChIKey: KREFHCPFOVEXLW-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-{[3-(2-thienyl)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.616223
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1744036
• LogD (pH = 7.4): 0.46768218
• Log P: 0.49467453
• Molar Refractivity: 100.5069 cm^3
• Polarizability: 38.89278 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.11
• LOG S: -3.34
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8