N-(cyclobutylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 336876
• Molecular Formular: C25H35FN2O4
• Molecular Mass: 446.5548032
• Monoisotopic Mass: 446.25808583
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N(CC1CCCO1)CC1CCC1)F
• InChI: InChI=1S/C25H35FN2O4/c1-31-20-7-8-22(26)19(14-20)15-25(11-9-23(29)27-25)12-10-24(30)28(16-18-4-2-5-18)17-21-6-3-13-32-21/h7-8,14,18,21H,2-6,9-13,15-17H2,1H3,(H,27,29)
• InChIKey: JHFHUHQXHYOUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclobutylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-(cyclobutylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-(cyclobutylmethyl)-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.689892
• LogD (pH = 7.4): 2.689893
• Log P: 2.6898932
• Molar Refractivity: 119.8172 cm^3
• Polarizability: 46.610394 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -3.1
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9