2-{[(1S,3aS,6aS)-octahydropentalen-1-yl]amino}-N-methylpyridine-4-carboxamide

• ChemBase ID: 364696
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: [C@@H]1(Nc2nccc(C(=O)NC)c2)[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CNC(=O)c1ccnc(c1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H21N3O/c1-16-15(19)11-7-8-17-14(9-11)18-13-6-5-10-3-2-4-12(10)13/h7-10,12-13H,2-6H2,1H3,(H,16,19)(H,17,18)/t10-,12-,13-/m0/s1
• InChIKey: PDEZHORICFLFQK-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,3aS,6aS)-octahydropentalen-1-yl]amino}-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-[(1S,3aS,6aS)-octahydropentalen-1-ylamino]-N-methylpyridine-4-carboxamide
• Synonyms: N-methyl-2-[(1S*,3aS*,6aS*)-octahydropentalen-1-ylamino]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7989312
• LogD (pH = 7.4): 1.8834617
• Log P: 1.8846619
• Molar Refractivity: 76.6157 cm^3
• Polarizability: 28.518486 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.77
• LOG S: -3.46
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3