(3R,4R)-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase ID: 647154
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H26N2O3/c1-4-20(25)10-11-21(13-18(20)23)19(24)17-12-14(2)22(15(17)3)16-8-6-5-7-9-16/h5-9,12,18,23,25H,4,10-11,13H2,1-3H3/t18-,20-/m1/s1
• InChIKey: JLYNGBATVMKCSL-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3815365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0627434
• LogD (pH = 7.4): 2.062743
• Log P: 2.0627434
• Molar Refractivity: 108.9652 cm^3
• Polarizability: 38.07 Å^3
• Polar Surface Area: 65.7 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: 2.13
• LOG S: -3.52
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 3