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

• ChemBase ID: 444205
• Molecular Formular: C16H17F3N4O4
• Molecular Mass: 386.3257896
• Monoisotopic Mass: 386.1201897
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(C(F)(F)F)cc1)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O4/c17-16(18,19)8-1-3-9(4-2-8)20-15(27)21-10-5-12-13(25)22-11(7-24)14(26)23(12)6-10/h1-4,10-12,24H,5-7H2,(H,22,25)(H2,20,21,27)/t10-,11-,12-/m0/s1
• InChIKey: GULZBSHKOLMTPL-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.445863
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.49747208
• LogD (pH = 7.4): -0.4978138
• Log P: -0.49746773
• Molar Refractivity: 87.3523 cm^3
• Polarizability: 32.25592 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.03
• LOG S: -2.36
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3