N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-propylpyridine-4-carboxamide

• ChemBase ID: 483140
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: N12[C@@H](C[C@H](NC(=O)c3cc(ncc3)CCC)C1)CN(CC2)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C17H26N4O/c1-3-4-14-9-13(5-6-18-14)17(22)19-15-10-16-12-20(2)7-8-21(16)11-15/h5-6,9,15-16H,3-4,7-8,10-12H2,1-2H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: HYYHNUCPKJWXSX-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-propylpyridine-4-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-propylpyridine-4-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-propylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0002825
• LogD (pH = 7.4): -0.2645495
• Log P: 0.9800975
• Molar Refractivity: 88.0016 cm^3
• Polarizability: 34.0374 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.84
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4