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

• ChemBase ID: 557435
• Molecular Formular: C15H23N3O5S
• Molecular Mass: 357.42522
• Monoisotopic Mass: 357.13584185
• SMILES: S(=O)(=O)(N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)N1CCOCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H23N3O5S/c1-11-3-4-15(23-11)13-9-18(10-14(13)16-12(2)19)24(20,21)17-5-7-22-8-6-17/h3-4,13-14H,5-10H2,1-2H3,(H,16,19)/t13-,14-/m1/s1
• InChIKey: RBBAUMYLXGDRPE-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3669283
• LogD (pH = 7.4): -1.3669282
• Log P: -1.3669282
• Molar Refractivity: 87.3083 cm^3
• Polarizability: 34.7849 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.51
• LOG S: -1.83
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2