3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 533961
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-2-17-14-18(28-23-17)15-24-19(26)21(9-11-22-12-10-21)25(20(24)27)13-8-16-6-4-3-5-7-16/h3-7,14,22H,2,8-13,15H2,1H3
• InChIKey: LNKFZAMBDNYDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(3-ethylisoxazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4962212
• LogD (pH = 7.4): -0.79849416
• Log P: 1.723097
• Molar Refractivity: 105.5538 cm^3
• Polarizability: 40.423424 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.74
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6