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

• ChemBase ID: 614548
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCc1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCCc1ccccc1)CCNCC2
• InChI: InChI=1S/C16H21N3O2/c20-14-16(8-10-17-11-9-16)18-15(21)19(14)12-4-7-13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2,(H,18,21)
• InChIKey: KRYHHDXXZDJEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.772127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1162763
• LogD (pH = 7.4): -1.4189748
• Log P: 0.9785562
• Molar Refractivity: 80.1076 cm^3
• Polarizability: 31.230886 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -2.99
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4