3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 491956
• Molecular Formular: C12H14Cl2N2O2
• Molecular Mass: 289.15776
• Monoisotopic Mass: 288.04323306
• SMILES: C1(C(=O)O)(CN(Cc2cc(cc(c2)Cl)Cl)CC1)N
• Canonical SMILES: Clc1cc(CN2CCC(C2)(N)C(=O)O)cc(c1)Cl
• InChI: InChI=1S/C12H14Cl2N2O2/c13-9-3-8(4-10(14)5-9)6-16-2-1-12(15,7-16)11(17)18/h3-5H,1-2,6-7,15H2,(H,17,18)
• InChIKey: KRFUBSFIPAQBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-(3,5-dichlorobenzyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1535815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50272584
• LogD (pH = 7.4): -0.30418843
• Log P: -0.30304235
• Molar Refractivity: 70.8511 cm^3
• Polarizability: 28.011555 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -5.23
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3