2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide

• ChemBase ID: 325733
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O3/c21-14(9-13-15(22)19-16(23)18-13)17-6-8-20-7-5-11-3-1-2-4-12(11)10-20/h1-4,13H,5-10H2,(H,17,21)(H2,18,19,22,23)
• InChIKey: BESIRBRKUPZHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636317
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.541891
• LogD (pH = 7.4): -0.8285154
• Log P: -0.43689296
• Molar Refractivity: 84.2356 cm^3
• Polarizability: 32.396145 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.61
• LOG S: -2.3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5