2-(morpholin-4-yl)-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase ID: 645859
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N2CCOCC2)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCCC1)Nc1ccc(cc1)C(N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c21-16(22)15(19-9-11-24-12-10-19)13-3-5-14(6-4-13)18-17(23)20-7-1-2-8-20/h3-6,15H,1-2,7-12H2,(H,18,23)(H,21,22)
• InChIKey: YKESMTGLEVYBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: morpholin-4-yl[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• Synonyms: morpholin-4-yl{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6659148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0296533
• LogD (pH = 7.4): -2.1471791
• Log P: -0.8652537
• Molar Refractivity: 90.3792 cm^3
• Polarizability: 34.22745 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -4.12
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4