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

• ChemBase ID: 603176
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: [C@@]12([C@H](CN(C(=O)c3c4n(nc3)cccc4)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnn2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-18-7-11-8-19(10-16(11,9-18)15(22)23)14(21)12-6-17-20-5-3-2-4-13(12)20/h2-6,11H,7-10H2,1H3,(H,22,23)/t11-,16-/m0/s1
• InChIKey: VQVBZVLPIVBIPT-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8903618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6733763
• LogD (pH = 7.4): -2.6769228
• Log P: -2.672892
• Molar Refractivity: 94.5193 cm^3
• Polarizability: 32.13571 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.32
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 2