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

• ChemBase ID: 474789
• Molecular Formular: C17H21NO7
• Molecular Mass: 351.35114
• Monoisotopic Mass: 351.13180202
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)COCCOC)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21NO7/c1-22-4-5-23-9-16(19)18-7-12(13(8-18)17(20)21)11-2-3-14-15(6-11)25-10-24-14/h2-3,6,12-13H,4-5,7-10H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: SPOFBVGTSVIUOW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7286863
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6686648
• LogD (pH = 7.4): -3.1912613
• Log P: 0.10242646
• Molar Refractivity: 85.7166 cm^3
• Polarizability: 33.731785 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.87
• LOG S: -2.5
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 7