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

• ChemBase ID: 493278
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CNS(=O)(=O)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C12H19N3O4S/c1-8-3-4-11(19-8)9-6-15(7-10(9)13)12(16)5-14-20(2,17)18/h3-4,9-10,14H,5-7,13H2,1-2H3/t9-,10-/m0/s1
• InChIKey: NPBXPOBLSOBIOX-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8880615
• LogD (pH = 7.4): -3.4169898
• Log P: -2.291768
• Molar Refractivity: 73.0254 cm^3
• Polarizability: 29.275696 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.14
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 3