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

• ChemBase ID: 727368
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)C(Cc1ccccc1)C
• Canonical SMILES: O=C1NC2(C(=O)N1C(Cc1ccccc1)C)CCNCC2
• InChI: InChI=1S/C16H21N3O2/c1-12(11-13-5-3-2-4-6-13)19-14(20)16(18-15(19)21)7-9-17-10-8-16/h2-6,12,17H,7-11H2,1H3,(H,18,21)
• InChIKey: RATVVACKQCOBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.751346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1442697
• LogD (pH = 7.4): -1.4469641
• Log P: 0.9469039
• Molar Refractivity: 79.9254 cm^3
• Polarizability: 31.230677 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -2.92
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3