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

• ChemBase ID: 769380
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H20N2O5/c1-24-15-7-3-5-11(16(15)25-2)12-9-20(10-13(12)18(22)23)17(21)14-6-4-8-19-14/h3-8,12-13,19H,9-10H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: XZVXPKIOESFIFA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(1H-pyrrol-2-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9557755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31297913
• LogD (pH = 7.4): -1.944878
• Log P: 1.2390072
• Molar Refractivity: 90.686 cm^3
• Polarizability: 34.555004 Å^3
• Polar Surface Area: 91.86 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: -0.17
• LOG S: -2.88
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 5