4-[(1,4-dithiepan-6-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase ID: 470422
• Molecular Formular: C17H23FN2OS2
• Molecular Mass: 354.5057232
• Monoisotopic Mass: 354.12358359
• SMILES: N1(C(=O)CC(C1)NC1CSCCSC1)CCc1ccc(F)cc1
• Canonical SMILES: O=C1CC(CN1CCc1ccc(cc1)F)NC1CSCCSC1
• InChI: InChI=1S/C17H23FN2OS2/c18-14-3-1-13(2-4-14)5-6-20-10-15(9-17(20)21)19-16-11-22-7-8-23-12-16/h1-4,15-16,19H,5-12H2
• InChIKey: FCAFUMNHFDJFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,4-dithiepan-6-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• Synonyms: 4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.73969024
• LogD (pH = 7.4): 0.8788073
• Log P: 2.1602151
• Molar Refractivity: 96.7376 cm^3
• Polarizability: 37.643986 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.91
• LOG S: -3.07
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5