N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 380588
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-14-16-9-5-6-10-17(16)21(27)25(24-14)13-20(26)23-19-12-11-18(19)22-15-7-3-2-4-8-15/h5-6,9-10,15,18-19,22H,2-4,7-8,11-13H2,1H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: VVJNFQNHVOIMBB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3021576
• LogD (pH = 7.4): -0.5551146
• Log P: 1.9136256
• Molar Refractivity: 104.3165 cm^3
• Polarizability: 40.206505 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.79
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5