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

• ChemBase ID: 395485
• Molecular Formular: C22H22ClN3O4
• Molecular Mass: 427.88078
• Monoisotopic Mass: 427.12988388
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)OCc1ccccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)Cl)OCc1ccccc1
• InChI: InChI=1S/C22H22ClN3O4/c23-16-8-6-14(7-9-16)10-18-21(28)26-12-17(11-19(26)20(27)25-18)24-22(29)30-13-15-4-2-1-3-5-15/h1-9,17-19H,10-13H2,(H,24,29)(H,25,27)/t17-,18-,19-/m0/s1
• InChIKey: RGXZZQJRTWSNQD-FHWLQOOXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2651825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3680234
• LogD (pH = 7.4): 2.3675056
• Log P: 2.36803
• Molar Refractivity: 110.3631 cm^3
• Polarizability: 43.110027 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: 3.21
• LOG S: -4.2
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6