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

• ChemBase ID: 838801
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(cc(cc1)Cl)C)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C18H23ClN4O3/c1-9(2)15-17(25)23-8-12(7-14(23)16(24)22-15)20-18(26)21-13-5-4-11(19)6-10(13)3/h4-6,9,12,14-15H,7-8H2,1-3H3,(H,22,24)(H2,20,21,26)/t12-,14-,15+/m0/s1
• InChIKey: PJFJFXGIOFGNGX-AEGPPILISA-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-(4-chloro-2-methylphenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-chloro-2-methylphenyl)urea
• Synonyms: N-(4-chloro-2-methylphenyl)-N'-[(3R,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.877899
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6765534
• LogD (pH = 7.4): 1.676427
• Log P: 1.676555
• Molar Refractivity: 98.6765 cm^3
• Polarizability: 37.58924 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.45
• LOG S: -2.76
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2