(3R,4R)-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 470788
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(N2C[C@]([C@@H](C2)C)(C(C)C)O)noc1c1ccccc1
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)16(20)10-19(9-12(16)3)15-17-14(21-18-15)13-7-5-4-6-8-13/h4-8,11-12,20H,9-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: OSOGTMXJXDWIQF-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-isopropyl-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3683658
• LogD (pH = 7.4): 3.368367
• Log P: 3.368367
• Molar Refractivity: 93.0594 cm^3
• Polarizability: 31.470081 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.25
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3