(8R,9aS)-2-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 472166
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1n[nH]c2c1CCCCC2
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H24N4O3/c22-11-6-7-21-15(8-11)17(24)20(10-16(21)23)9-14-12-4-2-1-3-5-13(12)18-19-14/h11,15,22H,1-10H2,(H,18,19)/t11-,15+/m1/s1
• InChIKey: PWIFDOGARAQWPS-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,9aS)-2-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8R,9aS)-2-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• Synonyms: (8R*,9aS*)-2-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46226484
• LogD (pH = 7.4): -0.46215436
• Log P: -0.46215293
• Molar Refractivity: 88.7625 cm^3
• Polarizability: 33.67557 Å^3
• Polar Surface Area: 89.53 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: -0.36
• LOG S: -2.63
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2