(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 528768
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C17H17N3O5/c1-25-14-5-3-2-4-10(14)11-8-20(9-12(11)17(23)24)16(22)13-6-19-15(21)7-18-13/h2-7,11-12H,8-9H2,1H3,(H,19,21)(H,23,24)/t11-,12+/m0/s1
• InChIKey: KMJDCRVMGRJWIV-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-hydroxypyrazin-2-yl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3938022
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4553361
• LogD (pH = 7.4): -2.7684433
• Log P: 0.63819087
• Molar Refractivity: 87.1951 cm^3
• Polarizability: 33.19815 Å^3
• Polar Surface Area: 112.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.07
• LOG S: -2.95
• Polar Surface Area: 112.85 Å^2
• Rotatable Bonds: 4