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

• ChemBase ID: 844503
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: n1(c(=O)cccc1)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)CCn1ccccc1=O
• InChI: InChI=1S/C16H22N2O2/c19-15(9-11-18-10-2-1-6-16(18)20)17-14-8-7-12-4-3-5-13(12)14/h1-2,6,10,12-14H,3-5,7-9,11H2,(H,17,19)/t12-,13-,14-/m0/s1
• InChIKey: BUTIYNSEPUKRIV-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3598039
• LogD (pH = 7.4): 1.359804
• Log P: 1.359804
• Molar Refractivity: 78.6771 cm^3
• Polarizability: 29.948404 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: 1.33
• LOG S: -2.34
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4