1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 413688
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1nc(oc1CCC(=O)N1[C@H](CO)CCC1)CCCCc1ccccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c24-15-17-10-6-14-23(17)20(25)13-12-19-22-21-18(26-19)11-5-4-9-16-7-2-1-3-8-16/h1-3,7-8,17,24H,4-6,9-15H2/t17-/m0/s1
• InChIKey: HATMGAAGSMZQHK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: ((2S)-1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6095954
• LogD (pH = 7.4): 1.6095955
• Log P: 1.6095957
• Molar Refractivity: 100.4023 cm^3
• Polarizability: 38.087196 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -4.56
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 9