N-{3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 635886
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O4S/c1-9-3-4-12(20-9)10-7-16(8-11(10)14)13(17)5-6-15-21(2,18)19/h3-4,10-11,15H,5-8,14H2,1-2H3/t10-,11-/m0/s1
• InChIKey: OREDEALLXJVFTO-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.652322
• LogD (pH = 7.4): -3.1822672
• Log P: -1.8268427
• Molar Refractivity: 77.7248 cm^3
• Polarizability: 31.10154 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -2.39
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 4