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

• ChemBase ID: 417862
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc3nc([nH]c3cc1)C)C2
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H19N5O3/c1-9-18-12-4-3-10(5-13(12)19-9)16(24)20-11-6-14-17(25)21(2)8-15(23)22(14)7-11/h3-5,11,14H,6-8H2,1-2H3,(H,18,19)(H,20,24)/t11-,14-/m0/s1
• InChIKey: YLNRTHZPXRGHJZ-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6061352
• LogD (pH = 7.4): -1.323016
• Log P: -1.3176961
• Molar Refractivity: 89.1276 cm^3
• Polarizability: 34.965427 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.73
• LOG S: -1.52
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 2