(3aS,6aS)-5-(4-methylphthalazin-1-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 753497
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nnc(c3c2cccc3)C)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nnc(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-3-8-22-10-19(18(25)26)11-23(9-15(19)17(22)24)16-14-7-5-4-6-13(14)12(2)20-21-16/h3-7,15H,1,8-11H2,2H3,(H,25,26)/t15-,19+/m0/s1
• InChIKey: XODCXSYVLGTYIZ-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(4-methylphthalazin-1-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(4-methylphthalazin-1-yl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-(4-methylphthalazin-1-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0172486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.53738654
• LogD (pH = 7.4): -2.1579905
• Log P: -0.13798377
• Molar Refractivity: 98.0537 cm^3
• Polarizability: 37.393093 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.79
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4