3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 349961
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cscc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C24H27N3O3S/c1-24(19-6-9-26(10-7-19)21(28)12-16-8-11-31-15-16)22(29)27(23(30)25-24)20-13-17-4-2-3-5-18(17)14-20/h2-5,8,11,15,19-20H,6-7,9-10,12-14H2,1H3,(H,25,30)
• InChIKey: IEQLCTMXTKVVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(3-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8600502
• LogD (pH = 7.4): 2.860016
• Log P: 2.8600507
• Molar Refractivity: 119.1168 cm^3
• Polarizability: 45.810936 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -6.36
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4