(3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase ID: 777752
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H23NO4/c1-2-17(21)7-8-18(11-15(17)19)16(20)13-5-6-14-12(10-13)4-3-9-22-14/h5-6,10,15,19,21H,2-4,7-9,11H2,1H3/t15-,17-/m1/s1
• InChIKey: IZKZEJIKKQXNMV-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0288879
• LogD (pH = 7.4): 1.0288876
• Log P: 1.0288881
• Molar Refractivity: 83.2872 cm^3
• Polarizability: 31.980587 Å^3
• Polar Surface Area: 70.0 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: 1.6
• LOG S: -2.79
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2