(2R)-2-amino-N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4-methylpentanamide

• ChemBase ID: 763701
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)NCCn1[nH]c(=O)c2c(c1=O)cccc2)N)C
• InChI: InChI=1S/C16H22N4O3/c1-10(2)9-13(17)15(22)18-7-8-20-16(23)12-6-4-3-5-11(12)14(21)19-20/h3-6,10,13H,7-9,17H2,1-2H3,(H,18,22)(H,19,21)/t13-/m1/s1
• InChIKey: RCQNZZXWCIEKBD-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-4-methylpentanamide
• Synonyms: N~1~-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755572
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4196773
• LogD (pH = 7.4): -0.8069885
• Log P: 0.25964877
• Molar Refractivity: 86.4323 cm^3
• Polarizability: 32.769108 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.73
• LOG S: -2.21
• Polar Surface Area: 109.98 Å^2
• Rotatable Bonds: 6