N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 673322
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(S(=O)(=O)C)C2)C(C)C)c(oc(c1)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cc(oc1C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N2O4S/c1-9(2)13-7-17(22(5,19)20)8-14(13)16-15(18)12-6-10(3)21-11(12)4/h6,9,13-14H,7-8H2,1-5H3,(H,16,18)/t13-,14+/m1/s1
• InChIKey: LRDVXYGHIGHWDZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48662108
• LogD (pH = 7.4): 0.48662117
• Log P: 0.4866212
• Molar Refractivity: 84.8698 cm^3
• Polarizability: 32.954887 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.5
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3