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

• ChemBase ID: 553907
• Molecular Formular: C26H30ClN3O4
• Molecular Mass: 483.9871
• Monoisotopic Mass: 483.19248414
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C26H30ClN3O4/c1-34-10-9-30-15-22(25(32)28-8-7-17-3-2-4-21(27)13-17)24(31)23(16-30)26(33)29-14-20-12-18-5-6-19(20)11-18/h2-6,13,15-16,18-20H,7-12,14H2,1H3,(H,28,32)(H,29,33)/t18-,19+,20-/m1/s1
• InChIKey: ZLXXSSDSPZZOMT-HSALFYBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.466444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.653061
• LogD (pH = 7.4): 2.6530614
• Log P: 2.6530614
• Molar Refractivity: 133.269 cm^3
• Polarizability: 50.456417 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -7.63
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9