N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2H-1,3-benzodioxol-5-yl)acetamide

• ChemBase ID: 651484
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](C2)NC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H17N3O5/c20-14(4-9-1-2-12-13(3-9)24-8-23-12)18-10-5-11-16(22)17-6-15(21)19(11)7-10/h1-3,10-11H,4-8H2,(H,17,22)(H,18,20)/t10-,11-/m0/s1
• InChIKey: WHPZNCUWIOKSOL-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2H-1,3-benzodioxol-5-yl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.035741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3472973
• LogD (pH = 7.4): -1.3473852
• Log P: -1.3472962
• Molar Refractivity: 80.698 cm^3
• Polarizability: 31.666138 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.6
• LOG S: -0.71
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3