1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 666910
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H17NO5/c17-14-7-11(15(18)19)9-16(14)8-10-2-3-12-13(6-10)21-5-1-4-20-12/h2-3,6,11H,1,4-5,7-9H2,(H,18,19)
• InChIKey: WHGDGQPQQSVXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5827057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5917536
• LogD (pH = 7.4): -3.0287127
• Log P: 0.32028413
• Molar Refractivity: 73.6759 cm^3
• Polarizability: 28.597555 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.58
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3