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

• ChemBase ID: 533913
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-11(2)15-17(23)21-9-13(8-14(21)16(22)20-15)19-18(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,24)(H,20,22)/t13-,14-,15+/m0/s1
• InChIKey: YDKXOKULRMMDEH-SOUVJXGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.3313 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.96689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99515295
• LogD (pH = 7.4): 0.99504995
• Log P: 0.99515426
• Molar Refractivity: 89.9349 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -2.5