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

• ChemBase ID: 677535
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(C1)c1nnc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)c1ccc(nn1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-2-10-23-12-20(19(26)27)13-24(11-15(20)18(23)25)17-9-8-16(21-22-17)14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,26,27)/t15-,20+/m0/s1
• InChIKey: LTJCPHYAGPKFKS-MGPUTAFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-oxo-5-(6-phenylpyridazin-3-yl)-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-1-oxo-5-(6-phenylpyridazin-3-yl)-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-1-oxo-5-(6-phenylpyridazin-3-yl)-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.61
• LOG S: -3.25
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 101.8861 cm^3
• Polarizability: 39.309143 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1910377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4407802
• LogD (pH = 7.4): -1.1884391
• Log P: 1.4912424