8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 539129
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCO2)Cc1ccccn1)C
• InChI: InChI=1S/C25H30N4O4/c1-18(2)14-29-24(31)28(16-20-5-3-4-10-26-20)23(30)25(29)8-11-27(12-9-25)15-19-6-7-21-22(13-19)33-17-32-21/h3-7,10,13,18H,8-9,11-12,14-17H2,1-2H3
• InChIKey: RAZVXTIRURZZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzodioxol-5-ylmethyl)-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.18584411
• LogD (pH = 7.4): 1.6046785
• Log P: 2.4323673
• Molar Refractivity: 122.3876 cm^3
• Polarizability: 47.92185 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.12
• LOG S: -2.82
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5