(3S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 319503
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1C[C@@H]([C@@](CC1)(O)C)O)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H22N2O3/c1-10-11(2)18-15-12(10)5-4-6-13(15)16(21)19-8-7-17(3,22)14(20)9-19/h4-6,14,18,20,22H,7-9H2,1-3H3/t14-,17+/m0/s1
• InChIKey: ZOBKHFFBPDLILZ-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465041
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9913245
• LogD (pH = 7.4): 0.9913241
• Log P: 0.99132454
• Molar Refractivity: 85.6668 cm^3
• Polarizability: 33.44951 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