3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-N-methylformamido)-3-phenylpropanoic acid

• ChemBase ID: 659939
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(C(=O)N(C(CC(=O)O)c2ccccc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(C(c1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C20H22N2O4/c1-22(17(12-18(23)24)13-7-4-3-5-8-13)20(25)15-11-14-9-6-10-16(14)21-19(15)26-2/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: YVVCPYIEXWOFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-N-methylformamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-N-methylformamido)-3-phenylpropanoic acid
• Synonyms: 3-[[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl](methyl)amino]-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8914812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2122387
• LogD (pH = 7.4): -0.3695369
• Log P: 2.657307
• Molar Refractivity: 97.0738 cm^3
• Polarizability: 36.918854 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -4.3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6