(3aR,6aR)-2-(6-chloropyridazin-3-yl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 764681
• Molecular Formular: C15H15ClN6O2
• Molecular Mass: 346.7716
• Monoisotopic Mass: 346.09450143
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)c1nnc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(nn1)N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C15H15ClN6O2/c16-11-2-3-12(20-19-11)21-6-10-7-22(14-17-4-1-5-18-14)9-15(10,8-21)13(23)24/h1-5,10H,6-9H2,(H,23,24)/t10-,15-/m1/s1
• InChIKey: VMMSMSVZPIXJJJ-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(6-chloropyridazin-3-yl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(6-chloropyridazin-3-yl)-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(6-chloropyridazin-3-yl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9644563
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.84005374
• LogD (pH = 7.4): -2.1845293
• Log P: 0.5588268
• Molar Refractivity: 91.151 cm^3
• Polarizability: 32.65375 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -2.29
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3