2-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]pyrrolidin-3-yl}acetic acid

• ChemBase ID: 696199
• Molecular Formular: C13H15Cl2NO3
• Molecular Mass: 304.1691
• Monoisotopic Mass: 303.04289871
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CC1CCN(C1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C13H15Cl2NO3/c14-10-1-2-11(17)13(15)9(10)7-16-4-3-8(6-16)5-12(18)19/h1-2,8,17H,3-7H2,(H,18,19)
• InChIKey: PVEQZRBAWJMHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]pyrrolidin-3-yl}acetic acid
• IUPAC Traditional name: {1-[(2,6-dichloro-3-hydroxyphenyl)methyl]pyrrolidin-3-yl}acetic acid
• Synonyms: [1-(2,6-dichloro-3-hydroxybenzyl)pyrrolidin-3-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3440626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.004149446
• LogD (pH = 7.4): -0.5490379
• Log P: -0.0020108605
• Molar Refractivity: 74.4702 cm^3
• Polarizability: 28.986643 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -4.92
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4