2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 647843
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O2/c1-4-22-24(25(30)27-14-12-19-9-6-7-10-20(19)16-27)23(29)15-18(3)28(22)17-21-11-8-13-26(21)5-2/h6-7,9-10,15,21H,4-5,8,11-14,16-17H2,1-3H3
• InChIKey: HRDSZBIFMOAHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridin-4-one
• Synonyms: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45919114
• LogD (pH = 7.4): 2.1893315
• Log P: 3.4164987
• Molar Refractivity: 124.6643 cm^3
• Polarizability: 46.59366 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: 2.53
• LOG S: -2.62
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3