(3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 548276
• Molecular Formular: C19H21NO7
• Molecular Mass: 375.37254
• Monoisotopic Mass: 375.13180202
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1oc(C(=O)O)cc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-25-15-5-3-4-12(17(15)26-2)13-9-20(10-14(13)18(21)22)8-11-6-7-16(27-11)19(23)24/h3-7,13-14H,8-10H2,1-2H3,(H,21,22)(H,23,24)/t13-,14+/m0/s1
• InChIKey: FWTMBNYIBSQLJI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-carboxy-2-furyl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.613809
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1561284
• LogD (pH = 7.4): -4.580582
• Log P: -1.4093255
• Molar Refractivity: 95.2452 cm^3
• Polarizability: 36.62623 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.22
• LOG S: -5.05
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 7