1-[8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 610098
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: S(=O)(=O)(c1c2CN(C(=O)Cn3nnnc3)CCc2ccc1)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCCC1)Cn1cnnn1
• InChI: InChI=1S/C16H20N6O3S/c23-16(11-21-12-17-18-19-21)20-9-6-13-4-3-5-15(14(13)10-20)26(24,25)22-7-1-2-8-22/h3-5,12H,1-2,6-11H2
• InChIKey: IRQWHVMVBATDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[8-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 8-(pyrrolidin-1-ylsulfonyl)-2-(1H-tetrazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.30535358
• LogD (pH = 7.4): -0.3053535
• Log P: -0.30535346
• Molar Refractivity: 108.6493 cm^3
• Polarizability: 36.688984 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.57
• LOG S: -2.43
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3