N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase ID: 510104
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H19N5O3/c1-20-9-16(24)22-7-11(6-14(22)17(20)25)19-15(23)8-21-10-18-12-4-2-3-5-13(12)21/h2-5,10-11,14H,6-9H2,1H3,(H,19,23)/t11-,14+/m1/s1
• InChIKey: VPSCBIAKBKBGFS-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(1,3-benzodiazol-1-yl)acetamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0380535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6720933
• LogD (pH = 7.4): -1.4020985
• Log P: -1.3966843
• Molar Refractivity: 88.412 cm^3
• Polarizability: 35.2508 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.63
• LOG S: -1.61
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3