(3R,4R)-4-ethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidine-3,4-diol

• ChemBase ID: 332556
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O5/c1-2-17(22)3-4-19(11-15(17)20)16(21)13-9-14(24-12-13)10-18-5-7-23-8-6-18/h9,12,15,20,22H,2-8,10-11H2,1H3/t15-,17-/m1/s1
• InChIKey: HLZXULHMYPOMSF-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[5-(morpholin-4-ylmethyl)-3-furoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3815365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8446797
• LogD (pH = 7.4): -0.52093303
• Log P: -0.51475483
• Molar Refractivity: 88.9215 cm^3
• Polarizability: 34.203415 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.89
• LOG S: -2.22
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 4