2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrazine

• ChemBase ID: 692635
• Molecular Formular: C15H14FN3O
• Molecular Mass: 271.2895632
• Monoisotopic Mass: 271.1120903
• SMILES: N1(C(=O)c2nccnc2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C15H14FN3O/c16-13-4-2-1-3-12(13)11-5-8-19(10-11)15(20)14-9-17-6-7-18-14/h1-4,6-7,9,11H,5,8,10H2
• InChIKey: FWEPCHVMXCYMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2690197
• LogD (pH = 7.4): 1.26902
• Log P: 1.26902
• Molar Refractivity: 72.568 cm^3
• Polarizability: 27.291002 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.96
• LOG S: -2.0
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2