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

• ChemBase ID: 543408
• Molecular Formular: C22H22ClN3O4
• Molecular Mass: 427.88078
• Monoisotopic Mass: 427.12988388
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1)C2)COCc1ccccc1
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O4/c23-17-9-5-4-8-16(17)20(27)24-15-10-19-21(28)25-18(22(29)26(19)11-15)13-30-12-14-6-2-1-3-7-14/h1-9,15,18-19H,10-13H2,(H,24,27)(H,25,28)/t15-,18-,19-/m0/s1
• InChIKey: CPQPRBYIBIJFCJ-SNRMKQJTSA-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-chlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-chlorobenzamide
• Synonyms: N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.071459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5427932
• LogD (pH = 7.4): 1.5419847
• Log P: 1.5428035
• Molar Refractivity: 111.0859 cm^3
• Polarizability: 42.91958 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: 2.12
• LOG S: -3.35
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6