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

• ChemBase ID: 655726
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)C)C2)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O4/c1-9-2-4-10(5-3-9)14(21)17-11-6-13-15(22)18-12(8-20)16(23)19(13)7-11/h2-5,11-13,20H,6-8H2,1H3,(H,17,21)(H,18,22)/t11-,12-,13-/m0/s1
• InChIKey: NQVGCRJFXVOEHF-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.562535
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9154229
• LogD (pH = 7.4): -0.9156839
• Log P: -0.91541934
• Molar Refractivity: 81.9585 cm^3
• Polarizability: 31.32203 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.07
• LOG S: -1.4
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3