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

• ChemBase ID: 862660
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1c(noc1CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)c1cc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-5-4-6-15(9-14)20-21-18(27-22-20)7-8-19(26)24-11-16(10-23(2)3)17(12-24)13-25/h4-6,9,16-17,25H,7-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RXIAGXYIIXGMMC-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(3-methylphenyl)-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-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{3-[3-(3-methylphenyl)-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): -1.9363168
• LogD (pH = 7.4): -0.37467274
• Log P: 1.4384494
• Molar Refractivity: 115.9468 cm^3
• Polarizability: 40.365425 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -3.21
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7