(3S,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol

• ChemBase ID: 394072
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(C(=O)c2cc3c(nc2)CCC3)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C15H20N2O3/c1-15(20)5-6-17(9-13(15)18)14(19)11-7-10-3-2-4-12(10)16-8-11/h7-8,13,18,20H,2-6,9H2,1H3/t13-,15+/m0/s1
• InChIKey: KYRXOACPGZDERW-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 74.6899 cm^3
• Polarizability: 28.49855 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.466089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19875048
• LogD (pH = 7.4): -0.15705195
• Log P: -0.1564911

供应商提供(Chembridge)

• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.33