5-(hydroxymethyl)-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 560908
• Molecular Formular: C16H26N2O5S
• Molecular Mass: 358.45304
• Monoisotopic Mass: 358.15624294
• SMILES: S(=O)(=O)(CCN1C[C@H](NC(=O)c2oc(cc2)CO)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(o1)CO)CCS(=O)(=O)C
• InChI: InChI=1S/C16H26N2O5S/c1-3-4-12-9-18(7-8-24(2,21)22)10-14(12)17-16(20)15-6-5-13(11-19)23-15/h5-6,12,14,19H,3-4,7-11H2,1-2H3,(H,17,20)/t12-,14-/m0/s1
• InChIKey: MAKVXZHHLRYRFL-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-(hydroxymethyl)-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide
• Synonyms: 5-(hydroxymethyl)-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474681
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6901883
• LogD (pH = 7.4): -0.76750785
• Log P: -0.72454
• Molar Refractivity: 91.3889 cm^3
• Polarizability: 35.964436 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.41
• LOG S: -2.77
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 8