2-amino-8-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 441679
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC2(N=C(NC2=O)N)CC1
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N6O3/c1-11-12-4-2-3-5-13(12)15(26)24(22-11)10-14(25)23-8-6-18(7-9-23)16(27)20-17(19)21-18/h2-5H,6-10H2,1H3,(H3,19,20,21,27)
• InChIKey: ZNRDJLLSBUSZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-[2-(2-amino-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-2-oxoethyl]-4-methyl-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3651681
• LogD (pH = 7.4): -1.1422466
• Log P: -1.1385055
• Molar Refractivity: 97.3213 cm^3
• Polarizability: 36.3173 Å^3
• Polar Surface Area: 120.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.7
• Polar Surface Area: 122.68 Å^2
• Rotatable Bonds: 2