N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase ID: 526848
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H24N2O2/c1-12-4-2-7-17(21)19(12)11-10-16(20)18-15-9-8-13-5-3-6-14(13)15/h2,4,7,13-15H,3,5-6,8-11H2,1H3,(H,18,20)/t13-,14-,15-/m0/s1
• InChIKey: PAHGEPLOWCAHIS-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.82235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5618765
• LogD (pH = 7.4): 1.5618768
• Log P: 1.5618768
• Molar Refractivity: 84.4962 cm^3
• Polarizability: 31.788311 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.92
• LOG S: -2.94
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4