N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methoxy-2-methylbenzamide

• ChemBase ID: 604226
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c(c(OC)ccc1)C)C2
• Canonical SMILES: COc1cccc(c1C)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H19N3O4/c1-9-11(4-3-5-13(9)23-2)15(21)18-10-6-12-16(22)17-7-14(20)19(12)8-10/h3-5,10,12H,6-8H2,1-2H3,(H,17,22)(H,18,21)/t10-,12+/m1/s1
• InChIKey: SAEAJZZBRZENIS-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methoxy-2-methylbenzamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-methoxy-2-methylbenzamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methoxy-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.935133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5949465
• LogD (pH = 7.4): -0.59505713
• Log P: -0.5949449
• Molar Refractivity: 82.3841 cm^3
• Polarizability: 31.377302 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.02
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3