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

• ChemBase ID: 546604
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: N1(C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O)C(=O)C1CCC1
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCC1
• InChI: InChI=1S/C18H23NO5/c1-23-15-8-4-7-12(16(15)24-2)13-9-19(10-14(13)18(21)22)17(20)11-5-3-6-11/h4,7-8,11,13-14H,3,5-6,9-10H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: HNWHCWYCMQURJR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0866175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1827866
• LogD (pH = 7.4): -1.4979942
• Log P: 1.6093124
• Molar Refractivity: 87.3794 cm^3
• Polarizability: 34.089558 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.25
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5