N-(1,4-dioxan-2-ylmethyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase ID: 611328
• Molecular Formular: C24H26FN3O5
• Molecular Mass: 455.4787432
• Monoisotopic Mass: 455.18564917
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCOC1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CC2COCCO2)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C24H26FN3O5/c1-27(15-20-16-32-8-9-33-20)21(29)11-24(18-5-2-6-19(25)10-18)12-22(30)28(23(24)31)14-17-4-3-7-26-13-17/h2-7,10,13,20H,8-9,11-12,14-16H2,1H3
• InChIKey: ACNAWVLMVWPFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.562899
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5997608
• LogD (pH = 7.4): 0.67053723
• Log P: 0.6715392
• Molar Refractivity: 116.6909 cm^3
• Polarizability: 45.128963 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.09
• LOG S: -2.69
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7