3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 501125
• Molecular Formular: C28H35N3O3
• Molecular Mass: 461.5958
• Monoisotopic Mass: 461.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H35N3O3/c1-20(2)18-30-27(33)31(24-16-22-7-4-5-8-23(22)17-24)26(32)28(30)10-12-29(13-11-28)19-21(3)15-25-9-6-14-34-25/h4-9,14-15,20,24H,10-13,16-19H2,1-3H3/b21-15+
• InChIKey: SGXZVXVMWFFZAS-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-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-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6463994
• LogD (pH = 7.4): 3.4200482
• Log P: 4.2471747
• Molar Refractivity: 134.0261 cm^3
• Polarizability: 51.523964 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -5.58
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 5