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

• ChemBase ID: 654082
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)N2[C@H]3[C@@H](CC2)CNC3)ccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-14-18-7-2-3-8-19(18)22(28)26(24-14)17-6-4-5-15(11-17)21(27)25-10-9-16-12-23-13-20(16)25/h2-8,11,16,20,23H,9-10,12-13H2,1H3/t16-,20+/m0/s1
• InChIKey: NUTGQRTYIIOTEG-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6297696
• LogD (pH = 7.4): -1.2440422
• Log P: 1.6042502
• Molar Refractivity: 107.5182 cm^3
• Polarizability: 40.54377 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -3.34
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2