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

• ChemBase ID: 740887
• Molecular Formular: C21H20BrN3O4
• Molecular Mass: 458.3052
• Monoisotopic Mass: 457.06371814
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Br)ccc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C21H20BrN3O4/c22-14-3-1-2-13(9-14)19(27)23-15-10-18-20(28)24-17(21(29)25(18)11-15)8-12-4-6-16(26)7-5-12/h1-7,9,15,17-18,26H,8,10-11H2,(H,23,27)(H,24,28)/t15-,17+,18-/m0/s1
• InChIKey: STOFJVHLNYLTIF-JQHSSLGASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7395312
• LogD (pH = 7.4): 1.7355072
• Log P: 1.7395829
• Molar Refractivity: 109.5963 cm^3
• Polarizability: 41.923523 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.2
• LOG S: -2.85
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4