2-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 456943
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1ncc[nH]1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1ncc[nH]1
• InChI: InChI=1S/C14H15N3O2/c18-14(19)12-7-10-3-1-2-4-11(10)8-17(12)9-13-15-5-6-16-13/h1-6,12H,7-9H2,(H,15,16)(H,18,19)
• InChIKey: YBSCVYSSLFWYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3585596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0095909
• LogD (pH = 7.4): -1.2021348
• Log P: -0.9325307
• Molar Refractivity: 70.6346 cm^3
• Polarizability: 27.250355 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -4.45
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3