N-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methoxybenzamide

• ChemBase ID: 497648
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(OC)cccc1)C2)[C@@H](O)C
• Canonical SMILES: COc1ccccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C17H21N3O5/c1-9(21)14-17(24)20-8-10(7-12(20)16(23)19-14)18-15(22)11-5-3-4-6-13(11)25-2/h3-6,9-10,12,14,21H,7-8H2,1-2H3,(H,18,22)(H,19,23)/t9-,10-,12-,14+/m0/s1
• InChIKey: DRPQEKKTTVSRMP-JYYRZZBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.323404
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1699429
• LogD (pH = 7.4): -1.1703957
• Log P: -1.169937
• Molar Refractivity: 87.7993 cm^3
• Polarizability: 33.947235 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.12
• LOG S: -0.76
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3