1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine-2-carboxylic acid

• ChemBase ID: 661222
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(CC1)C(=O)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC1C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-20-12-9(7-8-3-2-4-10(8)15-12)13(17)16-6-5-11(16)14(18)19/h7,11H,2-6H2,1H3,(H,18,19)
• InChIKey: VNMXPZBCRDHQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine-2-carboxylic acid
• IUPAC Traditional name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine-2-carboxylic acid
• Synonyms: 1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2-azetidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4553614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2484034
• LogD (pH = 7.4): -2.4790072
• Log P: 0.57426393
• Molar Refractivity: 70.7333 cm^3
• Polarizability: 26.680838 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -1.72
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3