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

• ChemBase ID: 700908
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)CC)C
• InChI: InChI=1S/C20H28N4O3/c1-4-12(3)17-19(26)24-11-15(10-16(24)18(25)23-17)22-20(27)21-14-8-6-13(5-2)7-9-14/h6-9,12,15-17H,4-5,10-11H2,1-3H3,(H,23,25)(H2,21,22,27)/t12-,15-,16-,17-/m0/s1
• InChIKey: NRELIQXOKDLWRH-STECZYCISA-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-(4-ethylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-ethylphenyl)urea
• Synonyms: N-(4-ethylphenyl)-N'-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.104281
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9616467
• LogD (pH = 7.4): 1.9615717
• Log P: 1.9616477
• Molar Refractivity: 103.0737 cm^3
• Polarizability: 39.346916 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: 3.06
• LOG S: -3.14
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3