(2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 768622
• Molecular Formular: C16H22F3N3O2S
• Molecular Mass: 377.4249896
• Monoisotopic Mass: 377.13848262
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2S/c1-3-20-15(24)12-6-11(21-14(23)7-16(17,18)19)8-22(12)9-13-10(2)4-5-25-13/h4-5,11-12H,3,6-9H2,1-2H3,(H,20,24)(H,21,23)/t11-,12-/m0/s1
• InChIKey: SVHBCECQTMPUSI-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(3-methyl-2-thienyl)methyl]-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.832263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09446518
• LogD (pH = 7.4): 1.6032578
• Log P: 1.8394539
• Molar Refractivity: 89.3488 cm^3
• Polarizability: 33.620487 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -3.07
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7