N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide

• ChemBase ID: 517073
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc3c(cc1)cccc3)C2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-13(2)9-18-22(28)25-12-17(11-19(25)21(27)24-18)23-20(26)16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-19H,9,11-12H2,1-2H3,(H,23,26)(H,24,27)/t17-,18-,19-/m0/s1
• InChIKey: RATIYMCMFWINBI-FHWLQOOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.214025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8616552
• LogD (pH = 7.4): 1.8615971
• Log P: 1.8616561
• Molar Refractivity: 105.4974 cm^3
• Polarizability: 41.877357 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.46
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3