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

• ChemBase ID: 575280
• Molecular Formular: C29H37N3O4
• Molecular Mass: 491.62178
• Monoisotopic Mass: 491.27840668
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C29H37N3O4/c1-20-3-7-25(8-4-20)36-19-26-28(29(34)30-18-24-17-22-5-6-23(24)16-22)27(33)15-21(2)32(26)10-9-31-11-13-35-14-12-31/h3-8,15,22-24H,9-14,16-19H2,1-2H3,(H,30,34)/t22-,23+,24-/m1/s1
• InChIKey: VBLCJAQLTORFRO-TZRRMPRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.514529
• LogD (pH = 7.4): 3.0692554
• Log P: 3.083834
• Molar Refractivity: 144.8365 cm^3
• Polarizability: 54.28134 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.8
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 9