N-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase ID: 640467
• Molecular Formular: C15H21FN2O3S
• Molecular Mass: 328.4022432
• Monoisotopic Mass: 328.12569176
• SMILES: S(=O)(=O)(N(CCC(=O)N1C(c2ccc(cc2)F)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H21FN2O3S/c1-17(22(2,20)21)11-9-15(19)18-10-3-4-14(18)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3
• InChIKey: AXYHXKYTWHALSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• Synonyms: N-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -3.05

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6002477
• LogD (pH = 7.4): 0.60024774
• Log P: 0.60024774
• Molar Refractivity: 82.3001 cm^3
• Polarizability: 32.42624 Å^3
• Polar Surface Area: 57.69 Å^2