N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-oxo-4H-chromene-3-carboxamide

• ChemBase ID: 727622
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)N[C@@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C18H17N3O5/c1-20-8-15(22)21-7-10(6-13(21)18(20)25)19-17(24)12-9-26-14-5-3-2-4-11(14)16(12)23/h2-5,9-10,13H,6-8H2,1H3,(H,19,24)/t10-,13+/m1/s1
• InChIKey: WJHBIXINRVJVJC-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-oxo-4H-chromene-3-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4-oxochromene-3-carboxamide
• Synonyms: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-4H-chromene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.576273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1011242
• LogD (pH = 7.4): -1.1011243
• Log P: -1.101124
• Molar Refractivity: 89.8246 cm^3
• Polarizability: 34.458145 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.94
• LOG S: -1.44
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 2