N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 569288
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H24N2O2/c1-23-19-16(11-15-3-2-4-17(15)21-19)18(22)20-8-7-14-10-12-5-6-13(14)9-12/h5-6,11-14H,2-4,7-10H2,1H3,(H,20,22)/t12-,13+,14-/m1/s1
• InChIKey: NAZLNITUDDUIHG-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9324512
• LogD (pH = 7.4): 2.9329906
• Log P: 2.9329977
• Molar Refractivity: 91.3439 cm^3
• Polarizability: 34.302746 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -5.01
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5