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

• ChemBase ID: 600174
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: [C@@H]1(NC(=O)Cc2cnccc2)[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cc1cccnc1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H20N2O/c18-15(9-11-3-2-8-16-10-11)17-14-7-6-12-4-1-5-13(12)14/h2-3,8,10,12-14H,1,4-7,9H2,(H,17,18)/t12-,13-,14-/m0/s1
• InChIKey: HMFZSZOZULUQIN-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• Molar Refractivity: 70.1598 cm^3
• Polarizability: 27.592028 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.462909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7165493
• LogD (pH = 7.4): 1.7964447
• Log P: 1.7975917