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

• ChemBase ID: 689877
• Molecular Formular: C26H35N5O2
• Molecular Mass: 449.5884
• Monoisotopic Mass: 449.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H35N5O2/c1-18(2)15-30-25(33)31(23-13-20-7-5-6-8-21(20)14-23)24(32)26(30)9-11-29(12-10-26)17-22-16-28(4)27-19(22)3/h5-8,16,18,23H,9-15,17H2,1-4H3
• InChIKey: ZHQHHRDRBUDIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethyl-1H-pyrazol-4-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-[(1,3-dimethylpyrazol-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)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18791386
• LogD (pH = 7.4): 1.9605248
• Log P: 2.8928814
• Molar Refractivity: 140.5295 cm^3
• Polarizability: 49.62764 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.51
• LOG S: -5.23
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4