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

• ChemBase ID: 494372
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1nc(sc1)CCC)C[C@@H](CC2)O
• Canonical SMILES: CCCc1nc(cs1)CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C15H21N3O3S/c1-2-3-13-16-10(9-22-13)7-17-8-14(20)18-5-4-11(19)6-12(18)15(17)21/h9,11-12,19H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: YBIWICNCAQYKRL-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50101876
• LogD (pH = 7.4): -0.5003006
• Log P: -0.50029147
• Molar Refractivity: 81.8374 cm^3
• Polarizability: 31.79786 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -2.67
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4