(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-ethoxypropanoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 344432
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCOCC)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21NO6/c1-2-22-6-5-16(19)18-8-12(13(9-18)17(20)21)11-3-4-14-15(7-11)24-10-23-14/h3-4,7,12-13H,2,5-6,8-10H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: ODWZWVSYVAAYIF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7762423
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.98192376
• LogD (pH = 7.4): -2.52991
• Log P: 0.74322265
• Molar Refractivity: 84.1211 cm^3
• Polarizability: 32.989037 Å^3
• Polar Surface Area: 85.3 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: 1.62
• LOG S: -3.03
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6