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

• ChemBase ID: 743992
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: [C@@H]1(NC(=O)CCc2ncccc2)[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1ccccn1
• InChI: InChI=1S/C16H22N2O/c19-16(10-8-13-5-1-2-11-17-13)18-15-9-7-12-4-3-6-14(12)15/h1-2,5,11-12,14-15H,3-4,6-10H2,(H,18,19)/t12-,14-,15-/m0/s1
• InChIKey: GBRTVJDWDBAJGR-QEJZJMRPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.612596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0699165
• LogD (pH = 7.4): 2.115461
• Log P: 2.1160762
• Molar Refractivity: 74.337 cm^3
• Polarizability: 29.4366 Å^3
• Polar Surface Area: 41.99 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: 2.06
• LOG S: -1.54
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4