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

• ChemBase ID: 761559
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-15(2)17-8-10-18(11-9-17)25-24(31)26-19-13-21-22(29)27-20(23(30)28(21)14-19)12-16-6-4-3-5-7-16/h3-11,15,19-21H,12-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t19-,20+,21-/m0/s1
• InChIKey: ZCBLXBMWBZGHPH-HBMCJLEFSA-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-[4-(propan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-isopropylphenyl)urea
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(4-isopropylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028761
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5729282
• LogD (pH = 7.4): 2.5728388
• Log P: 2.5729294
• Molar Refractivity: 118.6447 cm^3
• Polarizability: 45.238857 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.42
• LOG S: -3.51
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4