2-{[2-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 370852
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(C(=O)c1ccccc1NCC(=O)O)C
• InChI: InChI=1S/C18H27N3O4/c1-20(12-14-7-8-21(13-14)9-10-25-2)18(24)15-5-3-4-6-16(15)19-11-17(22)23/h3-6,14,19H,7-13H2,1-2H3,(H,22,23)
• InChIKey: AFSSCVMMGLEUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[2-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid
• Synonyms: [(2-{[{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.617237
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8267678
• LogD (pH = 7.4): -1.8306077
• Log P: -1.8222519
• Molar Refractivity: 97.821 cm^3
• Polarizability: 36.59077 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.24
• LOG S: -2.0
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 9