(8R,9aS)-8-hydroxy-2-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 766087
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: N12[C@H](C(=O)N(CC1=O)CC(O)(CC=C)CC=C)C[C@@H](CC2)O
• Canonical SMILES: C=CCC(CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O)(CC=C)O
• InChI: InChI=1S/C16H24N2O4/c1-3-6-16(22,7-4-2)11-17-10-14(20)18-8-5-12(19)9-13(18)15(17)21/h3-4,12-13,19,22H,1-2,5-11H2/t12-,13+/m1/s1
• InChIKey: BGSAXMZHHOKZQY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,9aS)-8-hydroxy-2-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8R,9aS)-8-hydroxy-2-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• Synonyms: (8R*,9aS*)-2-(2-allyl-2-hydroxypent-4-en-1-yl)-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Log P: -0.89994264
• Molar Refractivity: 82.5575 cm^3
• Polarizability: 31.95482 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.207847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89994264
• LogD (pH = 7.4): -0.8999427

供应商提供(Chembridge)

• Log P: -0.2
• LOG S: -2.59
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2