1-cyclopropyl-3-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 347619
• Molecular Formular: C27H28FN3O5
• Molecular Mass: 493.5267232
• Monoisotopic Mass: 493.20129923
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(C(=O)C2)Cc2cccc(c2)F)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C27H28FN3O5/c1-36-22-9-5-19(6-10-22)27(15-24(33)31(26(27)35)21-7-8-21)14-23(32)30-12-11-29(25(34)17-30)16-18-3-2-4-20(28)13-18/h2-6,9-10,13,21H,7-8,11-12,14-17H2,1H3
• InChIKey: YERNRYWBXPHEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopropyl-3-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 1-cyclopropyl-3-{2-[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.51925
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3496816
• LogD (pH = 7.4): 1.3496817
• Log P: 1.3496817
• Molar Refractivity: 128.4652 cm^3
• Polarizability: 49.465504 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -3.86
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6