(2S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(methoxymethyl)pyrrolidine

• ChemBase ID: 857481
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: C(=O)(c1oc(c2c(Cl)cccc2)cc1)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H18ClNO3/c1-21-11-12-5-4-10-19(12)17(20)16-9-8-15(22-16)13-6-2-3-7-14(13)18/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m0/s1
• InChIKey: BVEYIUURFNRACA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: (2S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(methoxymethyl)pyrrolidine
• Synonyms: (2S)-1-[5-(2-chlorophenyl)-2-furoyl]-2-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.921345
• LogD (pH = 7.4): 2.921345
• Log P: 2.921345
• Molar Refractivity: 85.3939 cm^3
• Polarizability: 33.877464 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.95
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4