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

• ChemBase ID: 501436
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c3c(ccc1)cccc3)C2)Cc1ccccc1
• Canonical SMILES: O=C1[C@@H](Cc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C25H23N3O3/c29-23(20-12-6-10-17-9-4-5-11-19(17)20)26-18-14-22-24(30)27-21(25(31)28(22)15-18)13-16-7-2-1-3-8-16/h1-12,18,21-22H,13-15H2,(H,26,29)(H,27,30)/t18-,21+,22-/m0/s1
• InChIKey: GXXLZXLBAZIDHK-BWAGFHJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.082139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2638712
• LogD (pH = 7.4): 2.2637923
• Log P: 2.2638724
• Molar Refractivity: 116.4428 cm^3
• Polarizability: 45.953968 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -3.1
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4