1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(3-methoxyphenyl)pyrrolidine

• ChemBase ID: 542748
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C21H24N2O3/c1-25-16-8-3-7-15(12-16)19-10-5-11-23(19)21(24)17-13-14-6-4-9-18(14)22-20(17)26-2/h3,7-8,12-13,19H,4-6,9-11H2,1-2H3
• InChIKey: JYQDYEGPXWKJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(3-methoxyphenyl)pyrrolidine
• IUPAC Traditional name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(3-methoxyphenyl)pyrrolidine
• Synonyms: 2-methoxy-3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4037914
• LogD (pH = 7.4): 3.4043133
• Log P: 3.40432
• Molar Refractivity: 100.294 cm^3
• Polarizability: 38.174908 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -4.56
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4