1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase ID: 630278
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(nc(on1)CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)c1occc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H24N4O4/c1-20(2)8-12-9-21(10-13(12)11-22)16(23)6-5-15-18-17(19-25-15)14-4-3-7-24-14/h3-4,7,12-13,22H,5-6,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: ZAZOPEAHCDRVTH-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3805277
• LogD (pH = 7.4): -1.8188835
• Log P: -0.005761497
• Molar Refractivity: 103.2965 cm^3
• Polarizability: 35.536736 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.15
• LOG S: -2.92
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 7