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

• ChemBase ID: 401492
• Molecular Formular: C30H31N3O4
• Molecular Mass: 497.58484
• Monoisotopic Mass: 497.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H31N3O4/c34-28-30(14-17-31(18-15-30)20-25-11-12-26-27(19-25)37-22-36-26)33(16-13-23-7-3-1-4-8-23)29(35)32(28)21-24-9-5-2-6-10-24/h1-12,19H,13-18,20-22H2
• InChIKey: WAUFWRPCSOVCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7362719
• LogD (pH = 7.4): 3.50993
• Log P: 4.337399
• Molar Refractivity: 140.6901 cm^3
• Polarizability: 54.717373 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.26
• LOG S: -4.73
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7