4-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

• ChemBase ID: 454179
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: C1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCc2c(C1)cccc2Cl)C
• InChI: InChI=1S/C18H24ClN3O2/c1-20(2)8-9-21-12-14(10-17(21)23)18(24)22-7-6-15-13(11-22)4-3-5-16(15)19/h3-5,14H,6-12H2,1-2H3
• InChIKey: GOUTWQVYXVDDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• Synonyms: 4-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-[2-(dimethylamino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8044965
• LogD (pH = 7.4): -0.0491825
• Log P: 1.0501791
• Molar Refractivity: 95.6022 cm^3
• Polarizability: 36.788494 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -3.11
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4