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

• ChemBase ID: 794143
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c2c(ccc1)cccc2)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H26N4O3/c1-3-13(2)19-21(28)26-12-15(11-18(26)20(27)25-19)23-22(29)24-17-10-6-8-14-7-4-5-9-16(14)17/h4-10,13,15,18-19H,3,11-12H2,1-2H3,(H,25,27)(H2,23,24,29)/t13-,15-,18-,19-/m0/s1
• InChIKey: NIJSLIOAIDUSMV-BMIPRAEKSA-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-(naphthalen-1-yl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(naphthalen-1-yl)urea
• Synonyms: N-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-1-naphthylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.184145
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9931335
• LogD (pH = 7.4): 1.9930711
• Log P: 1.9931344
• Molar Refractivity: 109.8817 cm^3
• Polarizability: 43.21957 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: 3.2
• LOG S: -3.27
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3