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

• ChemBase ID: 321260
• Molecular Formular: C28H34N2O4S
• Molecular Mass: 494.64556
• Monoisotopic Mass: 494.22392858
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(c2sccc2)O)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C28H34N2O4S/c1-19-7-2-5-10-22(19)28(18-25(32)30(27(28)34)21-8-3-4-9-21)17-24(31)29-14-12-20(13-15-29)26(33)23-11-6-16-35-23/h2,5-7,10-11,16,20-21,26,33H,3-4,8-9,12-15,17-18H2,1H3
• InChIKey: VVSBITJHLAVKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5716505
• LogD (pH = 7.4): 3.5716505
• Log P: 3.5716507
• Molar Refractivity: 135.4 cm^3
• Polarizability: 52.58042 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -6.78
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6