2-{1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 532070
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-21(2,3)18-14(10-17(27-18)19(22)24)12-23-9-8-13(11-23)15-6-4-5-7-16(15)20(25)26/h4-7,10,13H,8-9,11-12H2,1-3H3,(H2,22,24)(H,25,26)
• InChIKey: QRQYEOMAQDNNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-(1-{[5-(aminocarbonyl)-2-tert-butyl-3-furyl]methyl}-3-pyrrolidinyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6890519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.119180724
• LogD (pH = 7.4): 0.11419273
• Log P: 0.12265933
• Molar Refractivity: 103.9772 cm^3
• Polarizability: 39.179012 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -4.11
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 6