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

• ChemBase ID: 443777
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)Cc1ccc(cc1)OC
• Canonical SMILES: CCc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N3O4/c1-3-15-4-8-17(9-5-15)22(28)25-18-13-21-23(29)26-20(24(30)27(21)14-18)12-16-6-10-19(31-2)11-7-16/h4-11,18,20-21H,3,12-14H2,1-2H3,(H,25,28)(H,26,29)/t18-,20-,21-/m0/s1
• InChIKey: LAMCWFBWCKKPNZ-JBACZVJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.890089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0747125
• LogD (pH = 7.4): 2.07459
• Log P: 2.0747144
• Molar Refractivity: 116.098 cm^3
• Polarizability: 44.58337 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -3.27
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4