8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 682752
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c3occc3)cccc1)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1c1ccco1)Cc1cccnc1)C
• InChI: InChI=1S/C29H34N4O3/c1-22(2)11-15-33-28(35)32(20-23-7-5-14-30-19-23)27(34)29(33)12-16-31(17-13-29)21-24-8-3-4-9-25(24)26-10-6-18-36-26/h3-10,14,18-19,22H,11-13,15-17,20-21H2,1-2H3
• InChIKey: XUWJLHFZLRFCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[2-(2-furyl)benzyl]-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5817664
• LogD (pH = 7.4): 2.2891865
• Log P: 3.8017488
• Molar Refractivity: 139.348 cm^3
• Polarizability: 55.108444 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.06
• LOG S: -4.95
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7