(3R,4R)-4-ethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3,4-diol

• ChemBase ID: 457014
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O3/c1-2-17(22)7-8-19(11-15(17)20)16(21)13-9-12-5-3-4-6-14(12)18-10-13/h9-10,15,20,22H,2-8,11H2,1H3/t15-,17-/m1/s1
• InChIKey: HANVGOZZRZLONT-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3815365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76788145
• LogD (pH = 7.4): 0.8100326
• Log P: 0.8106
• Molar Refractivity: 83.8149 cm^3
• Polarizability: 32.167572 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.16
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2