(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 759079
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1[nH]c3c(c1)cccc3)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N3O3/c21-13-5-6-20-15(8-13)17(23)19(10-16(20)22)9-12-7-11-3-1-2-4-14(11)18-12/h1-4,7,13,15,18,21H,5-6,8-10H2/t13-,15+/m1/s1
• InChIKey: VXKOYUXYWAWFMO-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48996222
• LogD (pH = 7.4): -0.48996225
• Log P: -0.48996222
• Molar Refractivity: 84.4466 cm^3
• Polarizability: 33.679844 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.14
• LOG S: -2.68
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2