(3R,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 687539
• Molecular Formular: C20H28FNO3
• Molecular Mass: 349.4396232
• Monoisotopic Mass: 349.20532198
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C20H28FNO3/c1-14(2)20(24)13-22(12-15(20)3)18(23)19(8-10-25-11-9-19)16-4-6-17(21)7-5-16/h4-7,14-15,24H,8-13H2,1-3H3/t15-,20-/m1/s1
• InChIKey: GUOXMAQJDKRYHH-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-isopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-3-isopropyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5760849
• LogD (pH = 7.4): 2.576085
• Log P: 2.576085
• Molar Refractivity: 94.7315 cm^3
• Polarizability: 36.844204 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.91
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3