2-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid

• ChemBase ID: 382770
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N1(Cc2cc(OCCO)ccc2)CC(CC(=O)O)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(C1)CC(=O)O
• InChI: InChI=1S/C15H21NO4/c17-6-7-20-14-3-1-2-12(8-14)10-16-5-4-13(11-16)9-15(18)19/h1-3,8,13,17H,4-7,9-11H2,(H,18,19)
• InChIKey: LXZKKWQYJUELCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: (1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)acetic acid
• Synonyms: {1-[3-(2-hydroxyethoxy)benzyl]pyrrolidin-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.773559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7745988
• LogD (pH = 7.4): -1.7725208
• Log P: -1.7698917
• Molar Refractivity: 75.6352 cm^3
• Polarizability: 29.518532 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -3.75
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7