(8aS)-2-(pyridin-4-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 680184
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1N(Cc2ccncc2)CC(=O)N2[C@H]1CCC2
• InChI: InChI=1S/C13H15N3O2/c17-12-9-15(8-10-3-5-14-6-4-10)13(18)11-2-1-7-16(11)12/h3-6,11H,1-2,7-9H2/t11-/m0/s1
• InChIKey: MGNIEHBBLGHUEY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-2-(pyridin-4-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8aS)-2-(pyridin-4-ylmethyl)-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (8aS)-2-(pyridin-4-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.229967
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7482593
• LogD (pH = 7.4): -0.6402794
• Log P: -0.6386599
• Molar Refractivity: 65.1424 cm^3
• Polarizability: 25.14418 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -1.39
• LOG S: 0.19
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2