(2S,4S)-N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 451063
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@H](Nc2sc(nn2)C)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)Nc1nnc(s1)C
• InChI: InChI=1S/C16H23N5O2S/c1-4-17-15(22)14-7-12(18-16-20-19-11(3)24-16)8-21(14)9-13-6-5-10(2)23-13/h5-6,12,14H,4,7-9H2,1-3H3,(H,17,22)(H,18,20)/t12-,14-/m0/s1
• InChIKey: PPUOXRWOOVBRPS-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6071468
• LogD (pH = 7.4): 0.3902503
• Log P: 0.44299322
• Molar Refractivity: 95.5333 cm^3
• Polarizability: 35.16305 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.35
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 6