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

• ChemBase ID: 500234
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)OC)C2)COCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-30-18-9-7-16(8-10-18)21(27)24-17-11-20-22(28)25-19(23(29)26(20)12-17)14-31-13-15-5-3-2-4-6-15/h2-10,17,19-20H,11-14H2,1H3,(H,24,27)(H,25,28)/t17-,19-,20-/m0/s1
• InChIKey: XCXBFOHEDLQYIR-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.606174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78108436
• LogD (pH = 7.4): 0.7808483
• Log P: 0.7810876
• Molar Refractivity: 112.7443 cm^3
• Polarizability: 43.534756 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -2.7
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6