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

• ChemBase ID: 374069
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](C2)NC(=O)CCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H21N3O5/c1-26-13-4-2-11(3-5-13)15(22)6-7-16(23)20-12-8-14-18(25)19-9-17(24)21(14)10-12/h2-5,12,14H,6-10H2,1H3,(H,19,25)(H,20,23)/t12-,14-/m0/s1
• InChIKey: PQOGKFJFRCUXEU-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.09155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.38344
• LogD (pH = 7.4): -1.3835173
• Log P: -1.383439
• Molar Refractivity: 91.3828 cm^3
• Polarizability: 35.420574 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.3
• LOG S: -1.17
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6