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

• ChemBase ID: 574435
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCO)CCC)oc(cc1)CO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(o1)CO)CCO
• InChI: InChI=1S/C15H24N2O4/c1-2-3-11-8-17(6-7-18)9-13(11)16-15(20)14-5-4-12(10-19)21-14/h4-5,11,13,18-19H,2-3,6-10H2,1H3,(H,16,20)/t11-,13-/m0/s1
• InChIKey: FWUBIGAEWGVUGE-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471389
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5936258
• LogD (pH = 7.4): -0.82611495
• Log P: -0.09433456
• Molar Refractivity: 79.6138 cm^3
• Polarizability: 30.528267 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.19
• LOG S: -2.83
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 7