2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-5-ol

• ChemBase ID: 522073
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)Cc2c(CC1)c(O)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H25NO3/c1-21(2,25)11-9-15-5-3-6-16(13-15)20(24)22-12-10-18-17(14-22)7-4-8-19(18)23/h3-8,13,23,25H,9-12,14H2,1-2H3
• InChIKey: VSLBXTWSHGLHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-5-ol
• IUPAC Traditional name: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-ol
• Synonyms: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydro-5-isoquinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.236607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.394987
• LogD (pH = 7.4): 3.3888235
• Log P: 3.3950663
• Molar Refractivity: 100.0618 cm^3
• Polarizability: 37.89596 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -2.75
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4