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

• ChemBase ID: 748637
• Molecular Formular: C21H20Cl2N4O3
• Molecular Mass: 447.3145
• Monoisotopic Mass: 446.09124588
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H20Cl2N4O3/c22-13-7-5-12(6-8-13)9-17-20(29)27-11-14(10-18(27)19(28)25-17)24-21(30)26-16-4-2-1-3-15(16)23/h1-8,14,17-18H,9-11H2,(H,25,28)(H2,24,26,30)/t14-,17-,18-/m0/s1
• InChIKey: BIQWSZZRYAETEP-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7243185
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5359864
• LogD (pH = 7.4): 2.5341904
• Log P: 2.5360096
• Molar Refractivity: 114.0635 cm^3
• Polarizability: 43.62567 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.16
• LOG S: -3.87
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4