N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichlorobenzamide

• ChemBase ID: 570251
• Molecular Formular: C22H21Cl2N3O3S
• Molecular Mass: 478.39144
• Monoisotopic Mass: 477.06806791
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(cc(c1)Cl)Cl)C2)CSCc1ccccc1
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C22H21Cl2N3O3S/c23-15-6-14(7-16(24)8-15)20(28)25-17-9-19-21(29)26-18(22(30)27(19)10-17)12-31-11-13-4-2-1-3-5-13/h1-8,17-19H,9-12H2,(H,25,28)(H,26,29)/t17-,18-,19-/m0/s1
• InChIKey: NCYUAAGIXNADPI-FHWLQOOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichlorobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichlorobenzamide
• Synonyms: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-3,5-dichlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8823915
• LogD (pH = 7.4): 2.8805673
• Log P: 2.8824148
• Molar Refractivity: 122.0223 cm^3
• Polarizability: 47.167778 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.45
• LOG S: -5.21
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6