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

• ChemBase ID: 765117
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(OC)cccc1)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C18H23N3O4/c1-3-6-13-18(24)21-10-11(9-14(21)17(23)20-13)19-16(22)12-7-4-5-8-15(12)25-2/h4-5,7-8,11,13-14H,3,6,9-10H2,1-2H3,(H,19,22)(H,20,23)/t11-,13-,14-/m0/s1
• InChIKey: PGLUZHOLURNOEF-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.794907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.427487
• LogD (pH = 7.4): 0.42733407
• Log P: 0.427489
• Molar Refractivity: 90.9618 cm^3
• Polarizability: 35.11163 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.02
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2