2-(dimethylamino)-8-[(1-ethyl-1H-indol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 654045
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c3ccn(c3ccc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-4-25-11-8-16-15(6-5-7-17(16)25)14-24-12-9-20(10-13-24)18(26)21-19(22-20)23(2)3/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,21,22,26)
• InChIKey: HZVDOFBRQKAIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-[(1-ethyl-1H-indol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-[(1-ethylindol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-[(1-ethyl-1H-indol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7654191
• LogD (pH = 7.4): 8.4256247E-4
• Log P: 1.8178656
• Molar Refractivity: 104.1299 cm^3
• Polarizability: 40.695328 Å^3
• Polar Surface Area: 52.87 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: 2.2
• LOG S: -3.66
• Polar Surface Area: 52.87 Å^2
• Rotatable Bonds: 4