N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 494600
• Molecular Formular: C26H37N3O4
• Molecular Mass: 455.58968
• Monoisotopic Mass: 455.27840668
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H37N3O4/c1-33-12-11-29-16-22(25(31)27-15-20-14-18-9-10-19(20)13-18)24(30)23(17-29)26(32)28-21-7-5-3-2-4-6-8-21/h9-10,16-21H,2-8,11-15H2,1H3,(H,27,31)(H,28,32)/t18-,19+,20-/m1/s1
• InChIKey: WFHGBZKQNKBAFU-HSALFYBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918969
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7242897
• LogD (pH = 7.4): 2.7242901
• Log P: 2.7242904
• Molar Refractivity: 129.3128 cm^3
• Polarizability: 49.30511 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -6.53
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7