N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 833739
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)nc2c(s1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H19N3O2S/c1-11-7-8-16(23-11)13-9-21(10-15(13)19-12(2)22)18-20-14-5-3-4-6-17(14)24-18/h3-8,13,15H,9-10H2,1-2H3,(H,19,22)/t13-,15-/m1/s1
• InChIKey: LNOOXYPGQFUZPX-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzothiazol-2-yl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8534832
• LogD (pH = 7.4): 2.8539317
• Log P: 2.8539374
• Molar Refractivity: 92.836 cm^3
• Polarizability: 36.50101 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.96
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3