2,2-dimethyl-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one

• ChemBase ID: 701561
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)C(CC)(C)C)CC2)cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-4-19(2,3)18(22)20-8-7-15-13-17(6-5-16(15)14-20)26(23,24)21-9-11-25-12-10-21/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: CBGKJZSWQFLWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• Synonyms: 2-(2,2-dimethylbutanoyl)-6-(morpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2604125
• LogD (pH = 7.4): 2.260413
• Log P: 2.260413
• Molar Refractivity: 101.5107 cm^3
• Polarizability: 40.001606 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.87
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3