N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloropyridine-3-carboxamide

• ChemBase ID: 858955
• Molecular Formular: C13H13ClN4O3
• Molecular Mass: 308.72032
• Monoisotopic Mass: 308.06761798
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1cc(Cl)cnc1)C2
• Canonical SMILES: Clc1cncc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C13H13ClN4O3/c14-8-1-7(3-15-4-8)12(20)17-9-2-10-13(21)16-5-11(19)18(10)6-9/h1,3-4,9-10H,2,5-6H2,(H,16,21)(H,17,20)/t9-,10-/m0/s1
• InChIKey: IRCYNAPUMQNWRJ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloropyridine-3-carboxamide
• Synonyms: 5-chloro-N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0193815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.564414
• LogD (pH = 7.4): -1.5652468
• Log P: -1.5643228
• Molar Refractivity: 73.5276 cm^3
• Polarizability: 28.189106 Å^3
• Polar Surface Area: 91.4 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: -1.91
• LOG S: -1.13
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2