4,6-dimethyl-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 342889
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H20N2O2S/c1-11-8-12(2)19-17(21)16(11)18(22)20-7-6-13-9-15(23-3)5-4-14(13)10-20/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,21)
• InChIKey: ZFFMASTZELLUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[6-(methylthio)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.082526
• LogD (pH = 7.4): 2.0824378
• Log P: 2.0825272
• Molar Refractivity: 96.5174 cm^3
• Polarizability: 35.9384 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.09
• LOG S: -3.38
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2