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

• ChemBase ID: 590372
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H24N4O4/c1-30-17-9-7-14(8-10-17)11-18-21(28)26-13-16(12-19(26)20(27)25-18)24-22(29)23-15-5-3-2-4-6-15/h2-10,16,18-19H,11-13H2,1H3,(H,25,27)(H2,23,24,29)/t16-,18-,19-/m0/s1
• InChIKey: VQLBMLANFPHBDA-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.880189
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1702472
• LogD (pH = 7.4): 1.1701216
• Log P: 1.1702489
• Molar Refractivity: 110.9171 cm^3
• Polarizability: 42.334743 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.91
• LOG S: -2.54
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4