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

• ChemBase ID: 346899
• 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)Nc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C21H20Cl2N4O3/c22-13-3-1-12(2-4-13)9-17-20(29)27-11-16(10-18(27)19(28)26-17)25-21(30)24-15-7-5-14(23)6-8-15/h1-8,16-18H,9-11H2,(H,26,28)(H2,24,25,30)/t16-,17-,18-/m0/s1
• InChIKey: WFUIXDVLTHSWAA-BZSNNMDCSA-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-(4-chlorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-chlorophenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-chlorobenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(4-chlorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.255281
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5360026
• LogD (pH = 7.4): 2.5354729
• Log P: 2.5360096
• Molar Refractivity: 114.0635 cm^3
• Polarizability: 43.60964 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: 3.72
• LOG S: -4.05
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4