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

• ChemBase ID: 596301
• Molecular Formular: C15H25N3O4
• Molecular Mass: 311.3767
• Monoisotopic Mass: 311.1845063
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCN1CCOCC1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCCN1CCOCC1
• InChI: InChI=1S/C15H25N3O4/c19-12-2-5-18-13(10-12)15(21)17(11-14(18)20)4-1-3-16-6-8-22-9-7-16/h12-13,19H,1-11H2/t12-,13+/m1/s1
• InChIKey: CZTHANOOAJWCOJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8172417
• LogD (pH = 7.4): -2.5003014
• Log P: -2.3730946
• Molar Refractivity: 80.829 cm^3
• Polarizability: 31.503347 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.26
• LOG S: -1.7
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4