(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 443838
• Molecular Formular: C19H21NO7
• Molecular Mass: 375.37254
• Monoisotopic Mass: 375.13180202
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-25-15-5-3-4-12(17(15)26-2)13-8-20(9-14(13)19(23)24)18(22)16-7-6-11(10-21)27-16/h3-7,13-14,21H,8-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: HSAMYNWXEOTNSI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[5-(hydroxymethyl)-2-furoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.95667565
• LogD (pH = 7.4): -2.6435869
• Log P: 0.45201996
• Molar Refractivity: 95.134 cm^3
• Polarizability: 36.24663 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.10529
• H Acceptors: 6
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.45
• LOG S: -2.32
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2