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

• ChemBase ID: 381985
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(OC)ccc1)C2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-29-17-9-5-8-15(11-17)20(26)23-16-12-19-21(27)24-18(22(28)25(19)13-16)10-14-6-3-2-4-7-14/h2-9,11,16,18-19H,10,12-13H2,1H3,(H,23,26)(H,24,27)/t16-,18+,19-/m0/s1
• InChIKey: UIQOCMZWNPBRBR-UHOSZYNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.788253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1167222
• LogD (pH = 7.4): 1.116567
• Log P: 1.1167244
• Molar Refractivity: 106.4558 cm^3
• Polarizability: 40.98639 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -2.12
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4