5-[(4-fluoro-3-methoxyphenyl)methyl]-5-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase ID: 381247
• Molecular Formular: C27H33F2N3O3
• Molecular Mass: 485.5660264
• Monoisotopic Mass: 485.24899837
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C27H33F2N3O3/c1-35-24-17-20(6-7-23(24)29)18-27(10-8-25(33)30-27)11-9-26(34)32-13-3-12-31(14-15-32)19-21-4-2-5-22(28)16-21/h2,4-7,16-17H,3,8-15,18-19H2,1H3,(H,30,33)
• InChIKey: ZRTUSTSFZFFKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)pyrrolidin-2-one
• Synonyms: 5-{3-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-(4-fluoro-3-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.545453
• Log P: 2.8204126
• Molar Refractivity: 130.764 cm^3
• Polarizability: 50.05432 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.625443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97732806

供应商提供(Chembridge)

• Log P: 3.2
• LOG S: -2.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1