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

• ChemBase ID: 629364
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H31N5O2/c1-4-28-23(31)29(21-13-18-7-5-6-8-19(18)14-21)22(30)24(28)9-11-27(12-10-24)16-20-15-26(3)25-17(20)2/h5-8,15,21H,4,9-14,16H2,1-3H3
• InChIKey: BRSAUPUOHYBGQB-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-ethyl-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-ethyl-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-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0730294
• Log P: 2.005386
• Molar Refractivity: 131.5339 cm^3
• Polarizability: 45.946655 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.69958156

供应商提供(Chembridge)

• Log P: 1.58
• LOG S: -4.66
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0