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

• ChemBase ID: 316013
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)OCc1ccccc1
• InChI: InChI=1S/C16H19N3O4/c1-18-9-14(20)19-8-12(7-13(19)15(18)21)17-16(22)23-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,22)/t12-,13+/m1/s1
• InChIKey: RXQVHSUHPMOGMK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23742914
• LogD (pH = 7.4): -0.2374292
• Log P: -0.23742914
• Molar Refractivity: 81.3421 cm^3
• Polarizability: 31.668573 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -2.64
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4