N-(cyclobutylmethyl)-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 447666
• Molecular Formular: C26H31F3N2O4
• Molecular Mass: 492.5305496
• Monoisotopic Mass: 492.22359214
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CC1CCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N2O4/c27-26(28,29)19-7-2-6-18(12-19)25(14-23(33)31(24(25)34)20-9-10-20)13-22(32)30(15-17-4-1-5-17)16-21-8-3-11-35-21/h2,6-7,12,17,20-21H,1,3-5,8-11,13-16H2
• InChIKey: GYJKREXLYGUERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclobutylmethyl)-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(cyclobutylmethyl)-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-(cyclobutylmethyl)-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.577639
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.214893
• LogD (pH = 7.4): 3.2148933
• Log P: 3.2148936
• Molar Refractivity: 122.2132 cm^3
• Polarizability: 46.70925 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.13
• LOG S: -5.92
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8