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

• ChemBase ID: 778314
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)c1nnc(cc1)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ccc(nn1)C)C(=O)O
• InChI: InChI=1S/C15H18N4O3/c1-3-6-18-8-15(14(21)22)9-19(7-11(15)13(18)20)12-5-4-10(2)16-17-12/h3-5,11H,1,6-9H2,2H3,(H,21,22)/t11-,15+/m0/s1
• InChIKey: FQHJTDSYFLVMKO-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7685182
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6991123
• LogD (pH = 7.4): -3.275071
• Log P: -0.95372695
• Molar Refractivity: 81.6035 cm^3
• Polarizability: 29.958452 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: -0.04
• LOG S: -2.68
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4