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

• ChemBase ID: 700459
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(C(=O)O)N(CCOC)C)cc1
• Canonical SMILES: COCCN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C17H25N3O4/c1-19(11-12-24-2)15(16(21)22)13-5-7-14(8-6-13)18-17(23)20-9-3-4-10-20/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,23)(H,21,22)
• InChIKey: KQDSNHPGTRROPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -4.1

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 1.0917318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4146848
• LogD (pH = 7.4): -1.4235342
• Log P: -1.4146369
• Molar Refractivity: 92.3482 cm^3
• Polarizability: 34.945206 Å^3
• Polar Surface Area: 82.11 Å^2