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

• ChemBase ID: 863275
• 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)OCc1ccccc1)C
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C)OCc1ccccc1
• InChI: InChI=1S/C16H19N3O4/c1-10-15(21)19-8-12(7-13(19)14(20)17-10)18-16(22)23-9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,17,20)(H,18,22)/t10-,12+,13+/m1/s1
• InChIKey: AHPXTUDAERGHQB-WXHSDQCUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 31.668573 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.908322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10765753
• LogD (pH = 7.4): 0.10753968
• Log P: 0.10765903
• Molar Refractivity: 80.9393 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: 1.08
• LOG S: -1.69