3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide

• ChemBase ID: 469849
• Molecular Formular: C27H40FN3O4
• Molecular Mass: 489.6226032
• Monoisotopic Mass: 489.300285
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCC2(N3CCOCC3)CCCCCC2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCC2(CCCCCC2)N2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C27H40FN3O4/c1-34-22-7-6-21(23(28)18-22)19-26(13-9-25(33)30-26)12-8-24(32)29-20-27(10-4-2-3-5-11-27)31-14-16-35-17-15-31/h6-7,18H,2-5,8-17,19-20H2,1H3,(H,29,32)(H,30,33)
• InChIKey: YZZGABJNPHZGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.592267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64949715
• LogD (pH = 7.4): 2.3422508
• Log P: 2.790234
• Molar Refractivity: 132.7212 cm^3
• Polarizability: 51.81008 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.95
• LOG S: -2.61
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8