(3ar,6ar)-N-[3-(pyridin-2-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 751676
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: [C@]12(C(=O)NCCCc3ncccc3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCCc1ccccn1
• InChI: InChI=1S/C15H22N4O/c20-14(15-10-16-8-12(15)9-17-11-15)19-7-3-5-13-4-1-2-6-18-13/h1-2,4,6,12,16-17H,3,5,7-11H2,(H,19,20)/t12-,15-
• InChIKey: NLOYSVTVDBRLSI-NNUKFRKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[3-(pyridin-2-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[3-(pyridin-2-yl)propyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-(3-pyridin-2-ylpropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.54856
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.900168
• LogD (pH = 7.4): -5.015788
• Log P: -0.7883793
• Molar Refractivity: 77.1751 cm^3
• Polarizability: 30.647009 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.22
• LOG S: -1.02
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5