3-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(trifluoromethyl)phenyl]urea

• ChemBase ID: 468392
• Molecular Formular: C24H22F3N5O3
• Molecular Mass: 485.4583896
• Monoisotopic Mass: 485.16747425
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22F3N5O3/c25-24(26,27)14-5-7-15(8-6-14)29-23(35)30-16-10-20-21(33)31-19(22(34)32(20)12-16)9-13-11-28-18-4-2-1-3-17(13)18/h1-8,11,16,19-20,28H,9-10,12H2,(H,31,33)(H2,29,30,35)/t16-,19-,20-/m0/s1
• InChIKey: ZNOFQYUVCDHVLU-VDGAXYAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(trifluoromethyl)phenyl]urea
• Synonyms: N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[4-(trifluoromethyl)phenyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 4
• Log P: 3.39
• LOG S: -4.53
• Polar Surface Area: 106.33 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.024054
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3045294
• LogD (pH = 7.4): 2.304439
• Log P: 2.3045306
• Molar Refractivity: 121.5141 cm^3
• Polarizability: 46.053368 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 5