(3S,4S)-3-(dimethylamino)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-4-hydroxypyrrolidine-1-carboxamide

• ChemBase ID: 450925
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: c1(oc(nn1)c1ccc(NC(=O)N2C[C@@H]([C@H](C2)O)N(C)C)cc1)c1occc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(cc1)c1nnc(o1)c1ccco1)C
• InChI: InChI=1S/C19H21N5O4/c1-23(2)14-10-24(11-15(14)25)19(26)20-13-7-5-12(6-8-13)17-21-22-18(28-17)16-4-3-9-27-16/h3-9,14-15,25H,10-11H2,1-2H3,(H,20,26)/t14-,15-/m0/s1
• InChIKey: MOAHJKOGWXBCLE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-(dimethylamino)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-4-hydroxypyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-(dimethylamino)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-4-hydroxypyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-3-(dimethylamino)-N-{4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]phenyl}-4-hydroxypyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.699938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.999721
• LogD (pH = 7.4): -0.22668105
• Log P: 0.69254136
• Molar Refractivity: 124.5936 cm^3
• Polarizability: 39.546074 Å^3
• Polar Surface Area: 107.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.62
• LOG S: -2.52
• Polar Surface Area: 107.87 Å^2
• Rotatable Bonds: 4