2-(dimethylamino)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 487748
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: C1(=NC2(C(=O)N1)CCN(CC(c1ccccc1)C)CC2)N(C)C
• Canonical SMILES: CC(c1ccccc1)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C18H26N4O/c1-14(15-7-5-4-6-8-15)13-22-11-9-18(10-12-22)16(23)19-17(20-18)21(2)3/h4-8,14H,9-13H2,1-3H3,(H,19,20,23)
• InChIKey: BYGDAKUAXTWGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0269165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8991206
• LogD (pH = 7.4): -0.21985245
• Log P: 1.7922536
• Molar Refractivity: 92.6247 cm^3
• Polarizability: 35.489594 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.63
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4