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

• ChemBase ID: 485560
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N[C@H]1CN2[C@@H](C1)C(=O)NCC2=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5O3/c23-15(6-5-14-20-11-3-1-2-4-12(11)21-14)19-10-7-13-17(25)18-8-16(24)22(13)9-10/h1-4,10,13H,5-9H2,(H,18,25)(H,19,23)(H,20,21)/t10-,13+/m1/s1
• InChIKey: UGLKZQLXFXLHED-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.985537
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6077895
• LogD (pH = 7.4): -1.3781798
• Log P: -1.3740922
• Molar Refractivity: 87.868 cm^3
• Polarizability: 35.25087 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.58
• LOG S: -2.51
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4