(3aR,6aR)-2-acetyl-N-[2-(pyridin-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 593369
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCc1ccncc1
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C16H22N4O2/c1-12(21)20-9-14-8-18-10-16(14,11-20)15(22)19-7-4-13-2-5-17-6-3-13/h2-3,5-6,14,18H,4,7-11H2,1H3,(H,19,22)/t14-,16-/m1/s1
• InChIKey: UAVUXEBPUGQAKM-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-N-[2-(pyridin-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-N-[2-(pyridin-4-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-acetyl-N-(2-pyridin-4-ylethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.379271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8466067
• LogD (pH = 7.4): -4.326869
• Log P: -1.4969217
• Molar Refractivity: 82.5638 cm^3
• Polarizability: 32.182625 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -0.71
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4