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

• ChemBase ID: 649957
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1oc(cc1)c1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C19H19N3O5/c1-26-13-4-2-11(3-5-13)15-6-7-16(27-15)19(25)21-12-8-14-18(24)20-9-17(23)22(14)10-12/h2-7,12,14H,8-10H2,1H3,(H,20,24)(H,21,25)/t12-,14-/m0/s1
• InChIKey: YDHZLPBAMMHQDF-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.898072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4808947
• LogD (pH = 7.4): -0.48101535
• Log P: -0.48089316
• Molar Refractivity: 94.7475 cm^3
• Polarizability: 37.395493 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.16
• LOG S: -2.21
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 4