(3aS,6aS)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 838212
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H20N4O/c19-14(17-6-4-10-7-15-9-13(10)17)11-8-16-18-5-2-1-3-12(11)18/h8,10,13,15H,1-7,9H2/t10-,13+/m0/s1
• InChIKey: GRWSYJACHNUNHZ-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: 3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2522507
• LogD (pH = 7.4): -2.8664854
• Log P: -0.018193074
• Molar Refractivity: 84.3521 cm^3
• Polarizability: 27.585318 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.56
• LOG S: -1.93
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1