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

• ChemBase ID: 503749
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O4/c1-3-30-25(32)29(17-21-6-4-5-11-27-21)24(31)26(30)9-12-28(13-10-26)16-19(2)14-20-7-8-22-23(15-20)34-18-33-22/h4-8,11,15,19H,3,9-10,12-14,16-18H2,1-2H3
• InChIKey: HAGXPCDFIDTRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-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-ethyl-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-ethyl-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): -0.7533008
• LogD (pH = 7.4): 0.56606096
• Log P: 2.6430748
• Molar Refractivity: 127.2196 cm^3
• Polarizability: 49.687294 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.11
• LOG S: -3.45
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6