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

• ChemBase ID: 417759
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1c[nH]c3c1cccc3)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c22-13-6-8-21-16(9-13)18(24)20(11-17(21)23)7-5-12-10-19-15-4-2-1-3-14(12)15/h1-4,10,13,16,19,22H,5-9,11H2/t13-,16+/m1/s1
• InChIKey: CHRWJISRZHMINA-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12130215
• LogD (pH = 7.4): -0.12130216
• Log P: -0.12130215
• Molar Refractivity: 89.3241 cm^3
• Polarizability: 35.521248 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.28
• LOG S: -3.14
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3