N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(pyridin-4-yl)acetamide

• ChemBase ID: 752211
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: [C@@H]1(NC(=O)Cc2ccncc2)[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cc1ccncc1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H20N2O/c18-15(10-11-6-8-16-9-7-11)17-14-5-4-12-2-1-3-13(12)14/h6-9,12-14H,1-5,10H2,(H,17,18)/t12-,13-,14-/m0/s1
• InChIKey: VDKIRRWDCCJKRG-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(pyridin-4-yl)acetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(pyridin-4-yl)acetamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-pyridin-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.461517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6842657
• LogD (pH = 7.4): 1.7959075
• Log P: 1.7975917
• Molar Refractivity: 70.1598 cm^3
• Polarizability: 27.591816 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.52
• LOG S: -0.98
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3