3,5-dimethoxy-2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 823785
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C16H22N2O5/c1-17-15(19)10-4-5-18(8-10)9-13-12(16(20)21)6-11(22-2)7-14(13)23-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,19)(H,20,21)
• InChIKey: DLFQKTGJEDREDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 3,5-dimethoxy-2-({3-[(methylamino)carbonyl]pyrrolidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7858598
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2725017
• LogD (pH = 7.4): -2.2944636
• Log P: -2.272673
• Molar Refractivity: 85.1291 cm^3
• Polarizability: 32.64067 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.45
• LOG S: -1.94
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6