4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,3,6-trimethylquinoline

• ChemBase ID: 443876
• Molecular Formular: C23H23FN2O
• Molecular Mass: 362.4399232
• Monoisotopic Mass: 362.17944159
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCC1)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C23H23FN2O/c1-14-6-11-20-19(13-14)22(15(2)16(3)25-20)23(27)26-12-4-5-21(26)17-7-9-18(24)10-8-17/h6-11,13,21H,4-5,12H2,1-3H3
• InChIKey: PAIIWIWKEXRIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,3,6-trimethylquinoline
• IUPAC Traditional name: 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,3,6-trimethylquinoline
• Synonyms: 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2,3,6-trimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.908203
• LogD (pH = 7.4): 4.919697
• Log P: 4.9198456
• Molar Refractivity: 105.5652 cm^3
• Polarizability: 40.953957 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.97
• LOG S: -5.23
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2