N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 521330
• Molecular Formular: C14H19ClN4O2
• Molecular Mass: 310.77926
• Monoisotopic Mass: 310.11965355
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C14H19ClN4O2/c1-18-2-3-19-7-10(5-11(19)8-18)17-14(21)12-4-9(15)6-16-13(12)20/h4,6,10-11H,2-3,5,7-8H2,1H3,(H,16,20)(H,17,21)/t10-,11-/m0/s1
• InChIKey: XKGGYKGUSXMZSU-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6623464
• LogD (pH = 7.4): -1.9781969
• Log P: -0.9611395
• Molar Refractivity: 81.8607 cm^3
• Polarizability: 31.20036 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.94
• LOG S: -1.12
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 2