N-[2-(adamantan-1-yl)ethyl]-5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 356486
• Molecular Formular: C30H45N3O3
• Molecular Mass: 495.6966
• Monoisotopic Mass: 495.34609232
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(CCC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(CCC23CC4CC(C3)CC(C2)C4)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C30H45N3O3/c1-4-21(2)33-19-25(27(34)26(20-33)29(36)32-10-7-5-6-8-11-32)28(35)31(3)12-9-30-16-22-13-23(17-30)15-24(14-22)18-30/h19-24H,4-18H2,1-3H3
• InChIKey: WPEYNTGCKMQRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(adamantan-1-yl)ethyl]-5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(adamantan-1-yl)ethyl]-5-(azepane-1-carbonyl)-N-methyl-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: N-[2-(1-adamantyl)ethyl]-5-(1-azepanylcarbonyl)-1-sec-butyl-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.417495
• LogD (pH = 7.4): 4.4174957
• Log P: 4.4174957
• Molar Refractivity: 143.6648 cm^3
• Polarizability: 55.480747 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -6.23
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 6