4-(4-chlorophenyl)-1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]butan-1-one

• ChemBase ID: 761457
• Molecular Formular: C17H24ClNO3
• Molecular Mass: 325.83036
• Monoisotopic Mass: 325.14447131
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CCCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H24ClNO3/c1-12(2)22-16-11-19(10-15(16)20)17(21)5-3-4-13-6-8-14(18)9-7-13/h6-9,12,15-16,20H,3-5,10-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: GSILNBLEQXLWAE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]butan-1-one
• Synonyms: (3S*,4S*)-1-[4-(4-chlorophenyl)butanoyl]-4-isopropoxy-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7289002
• LogD (pH = 7.4): 2.7289002
• Log P: 2.7289002
• Molar Refractivity: 86.8626 cm^3
• Polarizability: 34.255524 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.58
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6