(3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 698599
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H22N2O3/c1-10-11(2)18-14-5-4-12(8-13(10)14)16(21)19-7-6-17(3,22)15(20)9-19/h4-5,8,15,18,20,22H,6-7,9H2,1-3H3/t15-,17+/m0/s1
• InChIKey: JRQCLYZREBSBBZ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465995
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9913244
• LogD (pH = 7.4): 0.9913241
• Log P: 0.99132454
• Molar Refractivity: 85.6668 cm^3
• Polarizability: 33.44535 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.66
• LOG S: -1.97
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1