3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-cyclohexylurea

• ChemBase ID: 789698
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)NC1CCCCC1)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)NC1CCCCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-3-11(2)15-17(24)22-10-13(9-14(22)16(23)21-15)20-18(25)19-12-7-5-4-6-8-12/h11-15H,3-10H2,1-2H3,(H,21,23)(H2,19,20,25)/t11-,13-,14-,15-/m0/s1
• InChIKey: UOPLJISHPJFLNR-MXAVVETBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-cyclohexylurea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-cyclohexylurea
• Synonyms: N-cyclohexyl-N'-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.187079
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7853585
• LogD (pH = 7.4): 0.7852969
• Log P: 0.78535974
• Molar Refractivity: 92.8873 cm^3
• Polarizability: 36.506447 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.55
• LOG S: -2.51
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3