3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase ID: 345348
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2nc[nH]c2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C24H27N5O3/c1-24(18-8-10-28(11-9-18)21(30)7-6-19-14-25-15-26-19)22(31)29(23(32)27-24)20-12-16-4-2-3-5-17(16)13-20/h2-7,14-15,18,20H,8-13H2,1H3,(H,25,26)(H,27,32)/b7-6+
• InChIKey: NXBZLLJTGXSHJI-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.458693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1536071
• LogD (pH = 7.4): 1.700584
• Log P: 1.7198919
• Molar Refractivity: 120.213 cm^3
• Polarizability: 45.649776 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -6.24
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4