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

• ChemBase ID: 760337
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: [C@@]12([C@H](CN(c3ncc(cn3)CC)C1)CN(C2)c1ncccn1)C(=O)O
• Canonical SMILES: CCc1cnc(nc1)N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H20N6O2/c1-2-12-6-20-16(21-7-12)23-9-13-8-22(15-18-4-3-5-19-15)10-17(13,11-23)14(24)25/h3-7,13H,2,8-11H2,1H3,(H,24,25)/t13-,17-/m0/s1
• InChIKey: CDQMFRWMJNQHBI-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2237573
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.32344365
• LogD (pH = 7.4): -1.6846806
• Log P: 0.89394176
• Molar Refractivity: 93.5175 cm^3
• Polarizability: 34.232956 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -2.75
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4