N3-(cyclopropylmethyl)-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 721091
• Molecular Formular: C27H34FN3O4
• Molecular Mass: 483.5749632
• Monoisotopic Mass: 483.2533348
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C27H34FN3O4/c1-2-12-31(15-20-8-9-20)27(34)24-18-30(16-22-7-4-13-35-22)17-23(25(24)32)26(33)29-11-10-19-5-3-6-21(28)14-19/h3,5-6,14,17-18,20,22H,2,4,7-13,15-16H2,1H3,(H,29,33)
• InChIKey: FGKNMMPUFDNARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(cyclopropylmethyl)-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(cyclopropylmethyl)-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N3-propylpyridine-3,5-dicarboxamide
• Synonyms: N-(cyclopropylmethyl)-N'-[2-(3-fluorophenyl)ethyl]-4-oxo-N-propyl-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.12276
• LogD (pH = 7.4): 3.1227617
• Log P: 3.1227617
• Molar Refractivity: 132.4475 cm^3
• Polarizability: 50.341286 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -6.37
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 9