3-{[1-(quinoxaline-5-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 608396
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H19N3O3/c25-20(17-5-2-6-18-19(17)23-9-8-22-18)24-10-7-15(13-24)11-14-3-1-4-16(12-14)21(26)27/h1-6,8-9,12,15H,7,10-11,13H2,(H,26,27)
• InChIKey: OQVFVJKAOLJSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(quinoxaline-5-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(quinoxaline-5-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-{[1-(5-quinoxalinylcarbonyl)-3-pyrrolidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0448337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1372029
• LogD (pH = 7.4): -0.5290597
• Log P: 2.6037967
• Molar Refractivity: 100.287 cm^3
• Polarizability: 39.28602 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -2.6
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4