8-benzyl-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 531440
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H31N3O3/c1-34-19-18-31-27(33)30(21-24-12-7-11-23-10-5-6-13-25(23)24)26(32)28(31)14-16-29(17-15-28)20-22-8-3-2-4-9-22/h2-13H,14-21H2,1H3
• InChIKey: IPMSCKBNXCUCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-benzyl-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-benzyl-1-(2-methoxyethyl)-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56132835
• LogD (pH = 7.4): 2.2394588
• Log P: 3.6435325
• Molar Refractivity: 133.0493 cm^3
• Polarizability: 52.71892 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -4.1
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6