(3aS,6aS)-2-methyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 321841
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: [C@@]12([C@H](CN(C(=O)c3c4n(nc3)cc(cn4)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnn2c1ncc(c2)C)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c1-10-3-17-13-12(4-18-21(13)5-10)14(22)20-7-11-6-19(2)8-16(11,9-20)15(23)24/h3-5,11H,6-9H2,1-2H3,(H,23,24)/t11-,16-/m0/s1
• InChIKey: DYEOXWCWWWXJOW-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.700944
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0099702
• LogD (pH = 7.4): -3.0141594
• Log P: -3.0097106
• Molar Refractivity: 97.3562 cm^3
• Polarizability: 32.39638 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.9
• LOG S: -2.15
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 2