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

• ChemBase ID: 384054
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H25N3O5/c1-30-17-7-3-14(4-8-17)11-19-23(29)26-13-16(12-20(26)22(28)25-19)24-21(27)15-5-9-18(31-2)10-6-15/h3-10,16,19-20H,11-13H2,1-2H3,(H,24,27)(H,25,28)/t16-,19-,20-/m0/s1
• InChIKey: LDWJARVUSONTKN-VDGAXYAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.77069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9590507
• LogD (pH = 7.4): 0.9588892
• Log P: 0.95905304
• Molar Refractivity: 112.919 cm^3
• Polarizability: 43.521782 Å^3
• Polar Surface Area: 96.97 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: 1.92
• LOG S: -2.31
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4