2-(4-methyl-1H-imidazole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 409124
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C15H15N3O3/c1-9-7-16-13(17-9)14(19)18-8-11-5-3-2-4-10(11)6-12(18)15(20)21/h2-5,7,12H,6,8H2,1H3,(H,16,17)(H,20,21)
• InChIKey: VFVBIJHZVSTAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-imidazole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methyl-1H-imidazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.736312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76568675
• LogD (pH = 7.4): -2.221486
• Log P: 0.6750185
• Molar Refractivity: 75.7054 cm^3
• Polarizability: 28.537386 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.04
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2