1-[2-(dimethylamino)ethyl]-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyrrolidin-2-one

• ChemBase ID: 865173
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: C1(C(=O)N2Cc3c(cc(SC)cc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-20(2)8-9-21-13-16(11-18(21)23)19(24)22-7-6-14-10-17(25-3)5-4-15(14)12-22/h4-5,10,16H,6-9,11-13H2,1-3H3
• InChIKey: RWEUTMCDOGDDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-4-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-4-{[6-(methylthio)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.780324
• LogD (pH = 7.4): -0.02501004
• Log P: 1.0743515
• Molar Refractivity: 103.5563 cm^3
• Polarizability: 39.79034 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -3.1
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5