N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-difluorobenzamide

• ChemBase ID: 730262
• Molecular Formular: C22H21F2N3O4
• Molecular Mass: 429.4166464
• Monoisotopic Mass: 429.15001261
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(cc(c1)F)F)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H21F2N3O4/c1-31-17-4-2-12(3-5-17)6-18-22(30)27-11-16(10-19(27)21(29)26-18)25-20(28)13-7-14(23)9-15(24)8-13/h2-5,7-9,16,18-19H,6,10-11H2,1H3,(H,25,28)(H,26,29)/t16-,18-,19-/m0/s1
• InChIKey: VFTAILZSRFQICA-WDSOQIARSA-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]-3,5-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-difluorobenzamide
• Synonyms: 3,5-difluoro-N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.3999941
• Log P: 1.4021282
• Molar Refractivity: 106.8886 cm^3
• Polarizability: 40.45707 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.654642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4021012

供应商提供(Chembridge)

• Log P: 2.28
• LOG S: -3.14
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2