1-cyclopentyl-3-(2-methylphenyl)-3-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 355391
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C28H37N3O5/c1-20-6-2-5-9-23(20)28(19-25(33)31(27(28)35)22-7-3-4-8-22)18-24(32)29-12-10-21(11-13-29)26(34)30-14-16-36-17-15-30/h2,5-6,9,21-22H,3-4,7-8,10-19H2,1H3
• InChIKey: MRMKSHCXDMCVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-[4-(4-morpholinylcarbonyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.569592
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5908879
• LogD (pH = 7.4): 1.5908884
• Log P: 1.5908885
• Molar Refractivity: 134.757 cm^3
• Polarizability: 52.27269 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -3.89
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5