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

• ChemBase ID: 790447
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)Cc1ccccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c1-30-17-9-5-8-15(11-17)23-22(29)24-16-12-19-20(27)25-18(21(28)26(19)13-16)10-14-6-3-2-4-7-14/h2-9,11,16,18-19H,10,12-13H2,1H3,(H,25,27)(H2,23,24,29)/t16-,18+,19-/m0/s1
• InChIKey: CSCPOVSCQIMVBE-UHOSZYNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.957282
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9561359
• LogD (pH = 7.4): 1.9560306
• Log P: 1.9561373
• Molar Refractivity: 117.2128 cm^3
• Polarizability: 44.68553 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.55
• LOG S: -3.06
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4