N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide

• ChemBase ID: 718886
• Molecular Formular: C22H21Cl2N3O4
• Molecular Mass: 462.32584
• Monoisotopic Mass: 461.09091153
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1Cl)C2)COCc1ccccc1
• Canonical SMILES: O=C1[C@H](COCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H21Cl2N3O4/c23-15-7-4-8-16(24)19(15)21(29)25-14-9-18-20(28)26-17(22(30)27(18)10-14)12-31-11-13-5-2-1-3-6-13/h1-8,14,17-18H,9-12H2,(H,25,29)(H,26,28)/t14-,17-,18-/m0/s1
• InChIKey: XRIBQOXGWOHBTA-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• Synonyms: N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-2,6-dichlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.487369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1468086
• LogD (pH = 7.4): 2.1437159
• Log P: 2.1468482
• Molar Refractivity: 115.8907 cm^3
• Polarizability: 44.859715 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: 2.08
• LOG S: -3.91
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6