3-[(3R,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase ID: 613845
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C16H20N4O3S/c1-9-15(22)20-8-11(7-13(20)14(21)17-9)19-16(23)18-10-4-3-5-12(6-10)24-2/h3-6,9,11,13H,7-8H2,1-2H3,(H,17,21)(H2,18,19,23)/t9-,11+,13+/m1/s1
• InChIKey: ACVMLPPBMJRDMN-CDMKHQONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.5938 cm^3
• Polarizability: 35.134037 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.912238
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2998094
• LogD (pH = 7.4): 0.29969257
• Log P: 0.2998109

供应商提供(Chembridge)

• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 3
• Log P: 1.13
• LOG S: -1.65