4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}morpholine-2-carboxylic acid

• ChemBase ID: 827008
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C14H17N3O4/c15-12(18)9-6-8-2-1-3-10(8)16-13(9)17-4-5-21-11(7-17)14(19)20/h6,11H,1-5,7H2,(H2,15,18)(H,19,20)
• InChIKey: YBKDSKSZXSKOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}morpholine-2-carboxylic acid
• Synonyms: 4-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4370856
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4810691
• LogD (pH = 7.4): -2.5421367
• Log P: -1.4001899
• Molar Refractivity: 75.0834 cm^3
• Polarizability: 27.85589 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -2.64
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 3