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

• ChemBase ID: 570106
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1ncsc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1cscn1
• InChI: InChI=1S/C14H14N2O2S/c17-14(18)13-5-10-3-1-2-4-11(10)6-16(13)7-12-8-19-9-15-12/h1-4,8-9,13H,5-7H2,(H,17,18)
• InChIKey: NJZKXTLGHVEDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5550579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4565344
• LogD (pH = 7.4): -0.7969469
• Log P: -0.44972283
• Molar Refractivity: 73.039 cm^3
• Polarizability: 28.222082 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -4.36
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3