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

• ChemBase ID: 364617
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(ccc1)C)C2)COCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-15-6-5-9-17(10-15)21(27)24-18-11-20-22(28)25-19(23(29)26(20)12-18)14-30-13-16-7-3-2-4-8-16/h2-10,18-20H,11-14H2,1H3,(H,24,27)(H,25,28)/t18-,19-,20-/m0/s1
• InChIKey: NAUZOJGJIWJRKI-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.664494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4521774
• LogD (pH = 7.4): 1.451971
• Log P: 1.4521803
• Molar Refractivity: 111.3223 cm^3
• Polarizability: 42.760086 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: -3.36
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6