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

• ChemBase ID: 710808
• Molecular Formular: C23H26N4O3S2
• Molecular Mass: 470.60754
• Monoisotopic Mass: 470.14463271
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)CSCc1ccccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C23H26N4O3S2/c1-31-18-9-5-8-16(10-18)24-23(30)25-17-11-20-21(28)26-19(22(29)27(20)12-17)14-32-13-15-6-3-2-4-7-15/h2-10,17,19-20H,11-14H2,1H3,(H,26,28)(H2,24,25,30)/t17-,19-,20-/m0/s1
• InChIKey: NOEZSPRLIYFQPN-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.895714
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3560658
• LogD (pH = 7.4): 2.3559444
• Log P: 2.3560672
• Molar Refractivity: 129.6329 cm^3
• Polarizability: 49.58936 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.5
• LOG S: -4.62
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6