4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 527762
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H16N4O2/c20-14-11-4-2-1-3-10(11)13(17-18-14)15(21)19-6-5-9-7-16-8-12(9)19/h1-4,9,12,16H,5-8H2,(H,18,20)/t9-,12+/m0/s1
• InChIKey: HOSGZDNEWYOBRZ-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2H-phthalazin-1-one
• Synonyms: 4-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.973845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.209094
• LogD (pH = 7.4): -2.8141022
• Log P: -0.41041145
• Molar Refractivity: 77.3826 cm^3
• Polarizability: 29.175497 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.15
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1