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

• ChemBase ID: 724360
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)c1cc(C2CC2)ncn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ncnc(c1)C1CC1)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H24N4O3/c24-17(13-2-1-3-13)23-8-14-7-22(9-19(14,10-23)18(25)26)16-6-15(12-4-5-12)20-11-21-16/h6,11-14H,1-5,7-10H2,(H,25,26)/t14-,19-/m0/s1
• InChIKey: CREZSROQMHPGNE-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclobutanecarbonyl-5-(6-cyclopropylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclobutanecarbonyl-5-(6-cyclopropylpyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(6-cyclopropyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.892466
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43340853
• LogD (pH = 7.4): -1.7799933
• Log P: -0.2801396
• Molar Refractivity: 95.3961 cm^3
• Polarizability: 36.0884 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: 1.0
• LOG S: -2.65
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4