2-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 557056
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17NO5/c21-18(8-12-5-6-16-17(7-12)25-11-24-16)20-10-14-4-2-1-3-13(14)9-15(20)19(22)23/h1-7,15H,8-11H2,(H,22,23)
• InChIKey: LUQHHULRJSTKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(1,3-benzodioxol-5-ylacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 2.3289382
• Molar Refractivity: 88.5002 cm^3
• Polarizability: 34.45367 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3720043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2146175
• LogD (pH = 7.4): -1.080885

供应商提供(Chembridge)

• Log P: 2.71
• LOG S: -3.99
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1