N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 381586
• Molecular Formular: C27H33FN2O3
• Molecular Mass: 452.5609232
• Monoisotopic Mass: 452.24752115
• SMILES: C1(C(C1)(C)C)(CNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCC2(CC2(C)C)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H33FN2O3/c1-25(2)17-27(25,20-7-5-4-6-8-20)18-29-23(31)11-13-26(14-12-24(32)30-26)16-19-9-10-21(33-3)15-22(19)28/h4-10,15H,11-14,16-18H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: PECPQJATQLIDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.652732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7019303
• LogD (pH = 7.4): 3.7019303
• Log P: 3.7019305
• Molar Refractivity: 125.5816 cm^3
• Polarizability: 48.834175 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.68
• LOG S: -4.62
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8