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

• ChemBase ID: 694777
• Molecular Formular: C21H26BrN3O3
• Molecular Mass: 448.35344
• Monoisotopic Mass: 447.11575371
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Br)ccc1)C2)CC1CCCCC1
• Canonical SMILES: Brc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC1CCCCC1
• InChI: InChI=1S/C21H26BrN3O3/c22-15-8-4-7-14(10-15)19(26)23-16-11-18-20(27)24-17(21(28)25(18)12-16)9-13-5-2-1-3-6-13/h4,7-8,10,13,16-18H,1-3,5-6,9,11-12H2,(H,23,26)(H,24,27)/t16-,17-,18-/m0/s1
• InChIKey: VZJIOSVQDKYIDD-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.448561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5109076
• LogD (pH = 7.4): 2.5105681
• Log P: 2.5109122
• Molar Refractivity: 108.6708 cm^3
• Polarizability: 42.0131 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: 4.1
• LOG S: -3.99
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4