3-amino-1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 573246
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2)OCC)Cl)CC1)N
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C14H19ClN2O3/c1-2-20-12-4-3-10(7-11(12)15)8-17-6-5-14(16,9-17)13(18)19/h3-4,7H,2,5-6,8-9,16H2,1H3,(H,18,19)
• InChIKey: NTSPKXGZTSRRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-(3-chloro-4-ethoxybenzyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1088951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1525295
• LogD (pH = 7.4): -0.72984076
• Log P: -0.73795915
• Molar Refractivity: 77.2581 cm^3
• Polarizability: 30.486425 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -5.12
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5