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

• ChemBase ID: 837752
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-4-18(2)23-14-11-22(12-15-23)20(26)24(21(27)25(22)16-17-28-3)13-10-19-8-6-5-7-9-19/h5-9,18H,4,10-17H2,1-3H3
• InChIKey: NSBQDZHGMNDMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(butan-2-yl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-sec-butyl-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.85568905
• LogD (pH = 7.4): 0.47304806
• Log P: 2.5141492
• Molar Refractivity: 110.4329 cm^3
• Polarizability: 42.971462 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -3.25
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6