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

• ChemBase ID: 559695
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c(n(c(c1)C)C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-9-15(13(2)21(12)3)19(23)22-10-16(17(11-22)20(24)25)14-7-5-6-8-18(14)26-4/h5-9,16-17H,10-11H2,1-4H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: JZVPNUNJGCVIND-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2750096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8515036
• LogD (pH = 7.4): -0.88157135
• Log P: 2.099476
• Molar Refractivity: 99.5414 cm^3
• Polarizability: 37.28422 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.29
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4