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

• ChemBase ID: 784423
• 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)c1c(c(F)ccc1)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)c1cccc(c1F)F
• InChI: InChI=1S/C22H21F2N3O4/c1-31-14-7-5-12(6-8-14)9-17-22(30)27-11-13(10-18(27)21(29)26-17)25-20(28)15-3-2-4-16(23)19(15)24/h2-8,13,17-18H,9-11H2,1H3,(H,25,28)(H,26,29)/t13-,17-,18-/m0/s1
• InChIKey: XPIGOVUXRRUMGE-KKXDTOCCSA-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]-2,3-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
• Synonyms: 2,3-difluoro-N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.665895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4021019
• LogD (pH = 7.4): 1.4000485
• Log P: 1.4021282
• Molar Refractivity: 106.8886 cm^3
• Polarizability: 40.45641 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -2.99
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4