3-(furan-2-yl)-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)propanoic acid

• ChemBase ID: 675447
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: c1(C(=O)NC(C(=O)O)Cc2occc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(C(=O)O)Cc1ccco1
• InChI: InChI=1S/C17H18N2O5/c1-23-16-12(8-10-4-2-6-13(10)19-16)15(20)18-14(17(21)22)9-11-5-3-7-24-11/h3,5,7-8,14H,2,4,6,9H2,1H3,(H,18,20)(H,21,22)
• InChIKey: QJZVMYXHIGHFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)propanoic acid
• Synonyms: 3-(2-furyl)-N-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.737841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14681366
• LogD (pH = 7.4): -1.6347651
• Log P: 1.4335642
• Molar Refractivity: 84.8091 cm^3
• Polarizability: 32.031883 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.26
• LOG S: -3.54
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 6