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

• ChemBase ID: 452848
• 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(c(Cl)ccc1)Cl)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1Cl)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C21H20Cl2N4O3/c22-14-7-4-8-15(18(14)23)26-21(30)24-13-10-17-19(28)25-16(20(29)27(17)11-13)9-12-5-2-1-3-6-12/h1-8,13,16-17H,9-11H2,(H,25,28)(H2,24,26,30)/t13-,16+,17-/m0/s1
• InChIKey: FGJJVWRAEGRCGU-XKQJLSEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.007865
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5359976
• LogD (pH = 7.4): 2.535061
• Log P: 2.5360096
• Molar Refractivity: 114.0635 cm^3
• Polarizability: 43.65999 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: 3.14
• LOG S: -3.43
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4