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

• ChemBase ID: 473355
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2c3n(nc2)cccc3)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cnn2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H18N4O4/c1-2-19-9-17(16(24)25)10-20(8-12(17)15(19)23)14(22)11-7-18-21-6-4-3-5-13(11)21/h3-7,12H,2,8-10H2,1H3,(H,24,25)/t12-,17+/m0/s1
• InChIKey: PORRJWHDLAQMJH-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7346911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0111513
• LogD (pH = 7.4): -3.5363529
• Log P: -0.24468549
• Molar Refractivity: 98.9411 cm^3
• Polarizability: 33.7098 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -2.83
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 3