N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase ID: 353207
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C1(C(C1C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-20(2)18(21(20,3)4)19(25)22-15-12-17(24)23(13-15)11-10-14-6-8-16(26-5)9-7-14/h6-9,15,18H,10-13H2,1-5H3,(H,22,25)
• InChIKey: HPHORJDLNABXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• Synonyms: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.474432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2464268
• LogD (pH = 7.4): 2.246427
• Log P: 2.246427
• Molar Refractivity: 100.7408 cm^3
• Polarizability: 39.586205 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.13
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6