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

• ChemBase ID: 822510
• Molecular Formular: C14H19ClN4O
• Molecular Mass: 294.77986
• Monoisotopic Mass: 294.12473893
• SMILES: N12[C@@H](C[C@H](NC(=O)c3cc(ncc3)Cl)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C14H19ClN4O/c1-18-4-5-19-8-11(7-12(19)9-18)17-14(20)10-2-3-16-13(15)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,17,20)/t11-,12-/m0/s1
• InChIKey: UUMXWOXHZPEITQ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4195366
• LogD (pH = 7.4): -0.6847433
• Log P: 0.52784467
• Molar Refractivity: 80.0483 cm^3
• Polarizability: 30.542381 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.58
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2