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

• ChemBase ID: 596225
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCCCc1ncccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C18H26N4O2/c1-14(23)22-11-15-10-19-12-18(15,13-22)17(24)21-9-5-3-7-16-6-2-4-8-20-16/h2,4,6,8,15,19H,3,5,7,9-13H2,1H3,(H,21,24)/t15-,18-/m1/s1
• InChIKey: BBAIHFXESIMNOD-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.299872
• LogD (pH = 7.4): -3.5685966
• Log P: -0.73386836
• Molar Refractivity: 91.342 cm^3
• Polarizability: 35.785595 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -1.69
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6