2-[(2-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 503014
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(C(=O)NCCN2CCCC2)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCCN1CCCC1
• InChI: InChI=1S/C15H21N3O3/c19-14(20)11-17-13-6-2-1-5-12(13)15(21)16-7-10-18-8-3-4-9-18/h1-2,5-6,17H,3-4,7-11H2,(H,16,21)(H,19,20)
• InChIKey: NVVSRMCQNMUPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: [(2-{[(2-pyrrolidin-1-ylethyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6621988
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6607264
• LogD (pH = 7.4): -1.6907747
• Log P: -1.6567041
• Molar Refractivity: 81.8716 cm^3
• Polarizability: 30.367563 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.65
• LOG S: -2.08
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7