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

• ChemBase ID: 788932
• Molecular Formular: C22H22Cl2N4O3S
• Molecular Mass: 493.40608
• Monoisotopic Mass: 492.07896694
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(cc(cc1)Cl)Cl)CSCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C22H22Cl2N4O3S/c23-14-6-7-17(16(24)8-14)27-22(31)25-15-9-19-20(29)26-18(21(30)28(19)10-15)12-32-11-13-4-2-1-3-5-13/h1-8,15,18-19H,9-12H2,(H,26,29)(H2,25,27,31)/t15-,18-,19-/m0/s1
• InChIKey: SZHPCZRKDIAILW-SNRMKQJTSA-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-(2,4-dichlorophenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,4-dichlorophenyl)urea
• Synonyms: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-(2,4-dichlorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.241439
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9359324
• LogD (pH = 7.4): 2.935385
• Log P: 2.9359396
• Molar Refractivity: 126.4836 cm^3
• Polarizability: 48.52714 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.21
• LOG S: -5.12
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6