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

• ChemBase ID: 454548
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)8-15-18(24)22-10-14(9-16(22)17(23)21-15)20-19(25)26-11-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3,(H,20,25)(H,21,23)/t14-,15-,16-/m0/s1
• InChIKey: VBIJXVCTQJQVPJ-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.061695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3617681
• LogD (pH = 7.4): 1.3616854
• Log P: 1.3617692
• Molar Refractivity: 94.6129 cm^3
• Polarizability: 37.164623 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.17
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5