(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-ethoxyacetyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 591454
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)COCC)C(=O)O
• Canonical SMILES: CCOCC(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C17H23NO6/c1-4-24-10-15(19)18-8-12(13(9-18)17(20)21)11-6-5-7-14(22-2)16(11)23-3/h5-7,12-13H,4,8-10H2,1-3H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: OCMKVTLRUZMBIA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.0362363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9070903
• LogD (pH = 7.4): -2.5702841
• Log P: 0.5676339
• Molar Refractivity: 86.5812 cm^3
• Polarizability: 33.70386 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -2.8