(3S,4R)-1-(2-carboxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 536590
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)CCC(=O)O)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)CCC(=O)O
• InChI: InChI=1S/C15H19NO5/c1-21-13-5-3-2-4-10(13)11-8-16(7-6-14(17)18)9-12(11)15(19)20/h2-5,11-12H,6-9H2,1H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
• InChIKey: KUQCLFHWEQDBTG-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-carboxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-carboxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2-carboxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8349922
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6673877
• LogD (pH = 7.4): -5.069518
• Log P: -1.949164
• Molar Refractivity: 75.4288 cm^3
• Polarizability: 29.456125 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.28
• LOG S: -4.5
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6