N3-(adamantan-1-ylmethyl)-N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 530322
• Molecular Formular: C29H37N3O3
• Molecular Mass: 475.62238
• Monoisotopic Mass: 475.28349206
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C29H37N3O3/c1-30-27(34)24-17-32(10-6-9-20-7-4-3-5-8-20)18-25(26(24)33)28(35)31(2)19-29-14-21-11-22(15-29)13-23(12-21)16-29/h3-5,7-8,17-18,21-23H,6,9-16,19H2,1-2H3,(H,30,34)
• InChIKey: FQGADLBABFZTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(adamantan-1-ylmethyl)-N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(adamantan-1-ylmethyl)-N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(1-adamantylmethyl)-N,N'-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7720203
• LogD (pH = 7.4): 3.7720213
• Log P: 3.7720213
• Molar Refractivity: 137.5473 cm^3
• Polarizability: 52.836212 Å^3
• Polar Surface Area: 69.72 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: 2.78
• LOG S: -6.85
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 8