2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 599634
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-10(18)16-14-8-17(9-15(19)20)7-13(14)11-3-5-12(21-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t13-,14+/m0/s1
• InChIKey: OPMCFOGXTGJFHP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
• Synonyms: [(3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3470839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6359234
• LogD (pH = 7.4): -2.6414006
• Log P: -2.6359298
• Molar Refractivity: 77.0075 cm^3
• Polarizability: 30.127077 Å^3
• Polar Surface Area: 78.87 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: 0.93
• LOG S: -4.2
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5