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

• ChemBase ID: 357384
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H19N3O4S/c1-11-5-6-16(23-11)14-9-19(10-15(14)18-12(2)20)24(21,22)13-4-3-7-17-8-13/h3-8,14-15H,9-10H2,1-2H3,(H,18,20)/t14-,15-/m1/s1
• InChIKey: DDFXOFIENSMNKL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24288681
• LogD (pH = 7.4): -0.24287209
• Log P: -0.24287187
• Molar Refractivity: 87.6578 cm^3
• Polarizability: 34.537064 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -2.81
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3