3-amino-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 600429
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C1(C(=O)O)(CN(Cc2c(O)cccc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C12H16N2O3/c13-12(11(16)17)5-6-14(8-12)7-9-3-1-2-4-10(9)15/h1-4,15H,5-8,13H2,(H,16,17)
• InChIKey: PSJDXWDEGSFFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-(2-hydroxybenzyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3804392
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3834941
• LogD (pH = 7.4): -2.1875358
• Log P: -2.1672912
• Molar Refractivity: 63.2224 cm^3
• Polarizability: 24.825878 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.16
• LOG S: -2.28
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3