8-[(3,5-dichloropyridin-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 325026
• Molecular Formular: C15H19Cl2N5O
• Molecular Mass: 356.25026
• Monoisotopic Mass: 355.09666561
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c(Cl)cncc1Cl)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C15H19Cl2N5O/c1-21(2)14-19-13(23)15(20-14)3-5-22(6-4-15)9-10-11(16)7-18-8-12(10)17/h7-8H,3-6,9H2,1-2H3,(H,19,20,23)
• InChIKey: QDHAHMPMRJHCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-dichloropyridin-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[(3,5-dichloropyridin-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-[(3,5-dichloropyridin-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.52681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3454688
• LogD (pH = 7.4): 1.030095
• Log P: 1.1290365
• Molar Refractivity: 90.8508 cm^3
• Polarizability: 34.841854 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.12
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 3