(8R,9aS)-2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 537243
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1nc(cs1)C(C)(C)C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C16H23N3O3S/c1-16(2,3)12-9-23-13(17-12)7-18-8-14(21)19-5-4-10(20)6-11(19)15(18)22/h9-11,20H,4-8H2,1-3H3/t10-,11+/m1/s1
• InChIKey: VSKZHCLPWKHBDI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15405227
• LogD (pH = 7.4): 0.15413935
• Log P: 0.15414047
• Molar Refractivity: 86.3119 cm^3
• Polarizability: 33.62534 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -3.0
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3