1-(2-methoxyethyl)-8-(oxan-4-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 667842
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N3O4/c1-29-18-15-26-22(28)25(12-7-19-5-3-2-4-6-19)21(27)23(26)10-13-24(14-11-23)20-8-16-30-17-9-20/h2-6,20H,7-18H2,1H3
• InChIKey: BCKZQTMVGYAMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-8-(oxan-4-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-8-(oxan-4-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(tetrahydro-2H-pyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1982164
• LogD (pH = 7.4): -0.8909924
• Log P: 1.1794299
• Molar Refractivity: 115.217 cm^3
• Polarizability: 44.78831 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: 0.78
• LOG S: -2.64
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6