3-[(3R,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,5-dichlorophenyl)urea

• ChemBase ID: 706054
• Molecular Formular: C17H20Cl2N4O3
• Molecular Mass: 399.2717
• Monoisotopic Mass: 398.09124588
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1Cl)Cl)C(C)C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C17H20Cl2N4O3/c1-8(2)14-16(25)23-7-10(6-13(23)15(24)22-14)20-17(26)21-12-5-9(18)3-4-11(12)19/h3-5,8,10,13-14H,6-7H2,1-2H3,(H,22,24)(H2,20,21,26)/t10-,13-,14+/m0/s1
• InChIKey: SMQOYWNGIPZQFL-LEWSCRJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,5-dichlorophenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,5-dichlorophenyl)urea
• Synonyms: N-(2,5-dichlorophenyl)-N'-[(3R,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 3
• Log P: 2.77
• LOG S: -2.92
• Polar Surface Area: 90.54 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.948454
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7671646
• LogD (pH = 7.4): 1.766091
• Log P: 1.7671783
• Molar Refractivity: 98.4401 cm^3
• Polarizability: 37.782948 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3