(3R,4R)-1-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase ID: 468054
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)c2cc(N3Cc4c(C3)cccc4)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-2-22(27)10-11-23(15-20(22)25)21(26)16-8-5-9-19(12-16)24-13-17-6-3-4-7-18(17)14-24/h3-9,12,20,25,27H,2,10-11,13-15H2,1H3/t20-,22-/m1/s1
• InChIKey: PKELQUNBOSILSJ-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-[3-(1,3-dihydroisoindol-2-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-[3-(1,3-dihydro-2H-isoindol-2-yl)benzoyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2858431
• LogD (pH = 7.4): 2.285846
• Log P: 2.2858465
• Molar Refractivity: 106.5092 cm^3
• Polarizability: 40.2399 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -3.1
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3