N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide

• ChemBase ID: 334707
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCC(CO)(C)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC(CO)(C)C)c1ccccc1
• InChI: InChI=1S/C21H30N2O5/c1-20(2,15-24)14-22-17(25)12-21(16-8-5-4-6-9-16)13-18(26)23(19(21)27)10-7-11-28-3/h4-6,8-9,24H,7,10-15H2,1-3H3,(H,22,25)
• InChIKey: INCMJTVLZIHTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• Synonyms: N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.967214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3585864
• LogD (pH = 7.4): 0.3585865
• Log P: 0.35858652
• Molar Refractivity: 105.1598 cm^3
• Polarizability: 41.05329 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -4.07
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 9