N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 510214
• Molecular Formular: C29H31N3O2
• Molecular Mass: 453.57534
• Monoisotopic Mass: 453.24162725
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)CCc1ccccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C29H31N3O2/c1-20-15-27(33)28(29(34)31-18-25-17-23-7-9-24(25)16-23)26(10-8-21-5-3-2-4-6-21)32(20)19-22-11-13-30-14-12-22/h2-7,9,11-15,23-25H,8,10,16-19H2,1H3,(H,31,34)/t23-,24+,25-/m1/s1
• InChIKey: JQRRFXXWLHTGJC-DSNGMDLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0685306
• LogD (pH = 7.4): 4.090434
• Log P: 4.0907226
• Molar Refractivity: 138.5738 cm^3
• Polarizability: 51.611187 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -6.72
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 8