1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 720537
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(C(=O)CCN2OCCCC2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C12H22N2O4/c15-10-3-6-13(9-11(10)16)12(17)4-7-14-5-1-2-8-18-14/h10-11,15-16H,1-9H2/t10-,11-/m0/s1
• InChIKey: LHXIXOQBMINXDV-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8084205
• LogD (pH = 7.4): -1.8078057
• Log P: -1.8077976
• Molar Refractivity: 65.7023 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.47
• LOG S: -1.14
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 3