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

• ChemBase ID: 544873
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O4/c1-23-16(22)17-11-8-13-14(20)18-12(15(21)19(13)9-11)7-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3,(H,17,22)(H,18,20)/t11-,12+,13-/m0/s1
• InChIKey: BXUQTAQKQYSAGW-XQQFMLRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.07332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.039511252
• LogD (pH = 7.4): 0.039430656
• Log P: 0.03951228
• Molar Refractivity: 80.9457 cm^3
• Polarizability: 31.672161 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -1.38
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3