(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 510427
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(N2[C@H](C(=O)NC)C[C@@H](NC(=O)c3cocc3)C2)nc2c(s1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc2c(s1)cccc2)NC(=O)c1cocc1
• InChI: InChI=1S/C18H18N4O3S/c1-19-17(24)14-8-12(20-16(23)11-6-7-25-10-11)9-22(14)18-21-13-4-2-3-5-15(13)26-18/h2-7,10,12,14H,8-9H2,1H3,(H,19,24)(H,20,23)/t12-,14+/m1/s1
• InChIKey: MTHRHUQPPVMZGA-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-furoylamino)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9765326
• LogD (pH = 7.4): 1.9769183
• Log P: 1.9769233
• Molar Refractivity: 96.7235 cm^3
• Polarizability: 37.610706 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.46
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4