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

• ChemBase ID: 668687
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H30N4O4/c1-15(2)17-6-8-18(9-7-17)26-25(32)27-19-13-22-23(30)28-21(24(31)29(22)14-19)12-16-4-10-20(33-3)11-5-16/h4-11,15,19,21-22H,12-14H2,1-3H3,(H,28,30)(H2,26,27,32)/t19-,21-,22-/m0/s1
• InChIKey: AEPVYHYXOMDERE-BVSLBCMMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.889721
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4152565
• LogD (pH = 7.4): 2.4151335
• Log P: 2.415258
• Molar Refractivity: 125.1079 cm^3
• Polarizability: 47.767105 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.33
• LOG S: -3.73
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4