3-(2,3-dihydro-1H-inden-2-yl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 666498
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cnc1C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H33N5O2/c1-17(2)14-29-24(32)30(21-12-19-6-4-5-7-20(19)13-21)23(31)25(29)8-10-28(11-9-25)15-22-18(3)26-16-27-22/h4-7,16-17,21H,8-15H2,1-3H3,(H,26,27)
• InChIKey: WGCGXFWBXWZFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25369662
• LogD (pH = 7.4): 1.6224703
• Log P: 2.2665524
• Molar Refractivity: 124.4584 cm^3
• Polarizability: 47.87855 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -5.1
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4