1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 682395
• Molecular Formular: C24H29N3O5S
• Molecular Mass: 471.56916
• Monoisotopic Mass: 471.18279204
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(c2nccs2)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1nccs1)c1ccccc1OC
• InChI: InChI=1S/C24H29N3O5S/c1-31-13-12-27-21(29)16-24(23(27)30,17-7-3-4-9-19(17)32-2)15-20(28)26-11-6-5-8-18(26)22-25-10-14-33-22/h3-4,7,9-10,14,18H,5-6,8,11-13,15-16H2,1-2H3
• InChIKey: SMQPOKSZDPBLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• Synonyms: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.503399
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5416883
• LogD (pH = 7.4): 1.5418514
• Log P: 1.5418534
• Molar Refractivity: 122.7726 cm^3
• Polarizability: 47.792057 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.39
• LOG S: -3.4
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 6