1-(3-hydroxyazetidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase ID: 837788
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(C1)O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OC1CN(C1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N6O2/c25-16-11-23(12-16)18(26)6-3-8-24-17(19-20-21-24)13-22-9-7-14-4-1-2-5-15(14)10-22/h1-2,4-5,16,25H,3,6-13H2
• InChIKey: HLBBHKFLHYOQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyazetidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC Traditional name: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
• Synonyms: 1-{4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]butanoyl}azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755849
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4803197
• LogD (pH = 7.4): -0.15604675
• Log P: -0.02615657
• Molar Refractivity: 110.4746 cm^3
• Polarizability: 37.0878 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.09
• LOG S: -3.19
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6