8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 574196
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cn2nc(C)c(cc2=O)C)CCC1=O
• InChI: InChI=1S/C19H28N4O4/c1-14-10-17(26)23(20-15(14)2)11-18(27)21-7-3-5-19(12-21)6-4-16(25)22(13-19)8-9-24/h10,24H,3-9,11-13H2,1-2H3
• InChIKey: MFOJLZBHAIFTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2089297
• LogD (pH = 7.4): -1.2089294
• Log P: -1.2089294
• Molar Refractivity: 100.6918 cm^3
• Polarizability: 38.34012 Å^3
• Polar Surface Area: 93.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.07
• LOG S: -2.34
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4