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

• ChemBase ID: 593616
• Molecular Formular: C28H36N4O4
• Molecular Mass: 492.60984
• Monoisotopic Mass: 492.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)Cc1ccccn1)C
• InChI: InChI=1S/C28H36N4O4/c1-20(2)16-32-27(34)31(18-23-6-4-5-11-29-23)26(33)28(32)9-12-30(13-10-28)17-21(3)14-22-7-8-24-25(15-22)36-19-35-24/h4-8,11,15,20-21H,9-10,12-14,16-19H2,1-3H3
• InChIKey: ZYLYJWUCGTVVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-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): 0.1341945
• LogD (pH = 7.4): 1.4535564
• Log P: 3.53057
• Molar Refractivity: 136.2152 cm^3
• Polarizability: 53.365116 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -3.92
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7