5-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(furan-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 641125
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(C1)c1ccccc1F)Cc1ccco1
• InChI: InChI=1S/C22H25FN2O3/c23-19-6-2-1-5-18(19)16-9-12-25(15-16)21(27)8-11-22(10-7-20(26)24-22)14-17-4-3-13-28-17/h1-6,13,16H,7-12,14-15H2,(H,24,26)
• InChIKey: OMLNPUBLQPILQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(furan-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(furan-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[3-(2-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-(2-furylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.506949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9399487
• LogD (pH = 7.4): 1.9399487
• Log P: 1.9399489
• Molar Refractivity: 103.1652 cm^3
• Polarizability: 39.53253 Å^3
• Polar Surface Area: 62.55 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: 2.16
• LOG S: -3.17
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6