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

• ChemBase ID: 581664
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C1(C(=O)N2Cc3c(CC2)cccc3)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-19(2)9-10-20-13-16(11-17(20)22)18(23)21-8-7-14-5-3-4-6-15(14)12-21/h3-6,16H,7-13H2,1-2H3
• InChIKey: YTOGYDKPTSUMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• Synonyms: 4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-[2-(dimethylamino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Polarizability: 34.90662 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4085412
• LogD (pH = 7.4): -0.65322715
• Log P: 0.44613442
• Molar Refractivity: 90.7974 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 0.99
• LOG S: -2.35