(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 724812
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1cc(OCC)ccc1)C(=O)O
• Canonical SMILES: CCOc1cccc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c1-2-25-16-5-3-4-14(8-16)10-22-11-17(18(12-22)21(23)24)15-6-7-19-20(9-15)27-13-26-19/h3-9,17-18H,2,10-13H2,1H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: XXDKRLBZUOKYNG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxybenzyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8640583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28886938
• LogD (pH = 7.4): 0.28477135
• Log P: 0.289302
• Molar Refractivity: 99.7729 cm^3
• Polarizability: 39.108044 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.37
• LOG S: -6.84
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6