N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 779673
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1cc(Cn3nccc3)ccc1)C2
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H19N5O3/c24-16-9-19-18(26)15-8-14(11-23(15)16)21-17(25)13-4-1-3-12(7-13)10-22-6-2-5-20-22/h1-7,14-15H,8-11H2,(H,19,26)(H,21,25)/t14-,15-/m0/s1
• InChIKey: PJSHFUCWUNZDGL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.98346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7984866
• LogD (pH = 7.4): -0.7984638
• Log P: -0.79836184
• Molar Refractivity: 104.3957 cm^3
• Polarizability: 35.239735 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.58
• LOG S: -0.88
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4