(8R,9aS)-2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 672097
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1nc3c([nH]1)cc(c(c3)C)C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H22N4O3/c1-10-5-13-14(6-11(10)2)20-16(19-13)8-21-9-17(24)22-4-3-12(23)7-15(22)18(21)25/h5-6,12,15,23H,3-4,7-9H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
• InChIKey: GKEKZYKLNPIYHJ-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,9aS)-2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8R,9aS)-2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• Synonyms: (8R*,9aS*)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.948479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4979464
• LogD (pH = 7.4): -0.13032413
• Log P: -0.12245794
• Molar Refractivity: 91.8025 cm^3
• Polarizability: 36.328766 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: 0.24
• LOG S: -3.21
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2