methyl (2S,4R)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 832977
• Molecular Formular: C18H28N2O5
• Molecular Mass: 352.42532
• Monoisotopic Mass: 352.19982201
• SMILES: N1(C(=O)c2oc(c(c2)CN(CC)CC)CC)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1C[C@@H](C[C@H]1C(=O)OC)O)CC
• InChI: InChI=1S/C18H28N2O5/c1-5-15-12(10-19(6-2)7-3)8-16(25-15)17(22)20-11-13(21)9-14(20)18(23)24-4/h8,13-14,21H,5-7,9-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: LLUASOUXHGALTC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4R*)-1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8313402
• LogD (pH = 7.4): -0.05721069
• Log P: 0.8025148
• Molar Refractivity: 94.4922 cm^3
• Polarizability: 36.13698 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -3.01
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8