(2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 475747
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(occ2)C)C1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccoc1C
• InChI: InChI=1S/C17H25N3O4S/c1-4-18-17(23)14-9-12(10-20(14)15(21)6-8-25-3)19-16(22)13-5-7-24-11(13)2/h5,7,12,14H,4,6,8-10H2,1-3H3,(H,18,23)(H,19,22)/t12-,14-/m0/s1
• InChIKey: PCBBAMIKFXLJLO-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(2-methyl-3-furoyl)amino]-1-[3-(methylthio)propanoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10273393
• LogD (pH = 7.4): 0.10273401
• Log P: 0.102734044
• Molar Refractivity: 96.9317 cm^3
• Polarizability: 36.88425 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.43
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7