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

• ChemBase ID: 469513
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)CC)C
• InChI: InChI=1S/C20H27N3O3/c1-4-12(3)17-20(26)23-11-15(10-16(23)19(25)22-17)21-18(24)14-8-6-13(5-2)7-9-14/h6-9,12,15-17H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,25)/t12-,15-,16-,17-/m0/s1
• InChIKey: WCWWPIGOQWNMCK-STECZYCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.908122
• LogD (pH = 7.4): 1.9080464
• Log P: 1.9081231
• Molar Refractivity: 98.6124 cm^3
• Polarizability: 37.998943 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -3.07
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3