N-(butan-2-yl)-3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 397423
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1)NC(CC)C
• Canonical SMILES: CCC(NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)C
• InChI: InChI=1S/C21H32N4O2/c1-3-17(2)23-20(27)24-14-9-21(10-15-24)8-4-19(26)25(16-21)13-7-18-5-11-22-12-6-18/h5-6,11-12,17H,3-4,7-10,13-16H2,1-2H3,(H,23,27)
• InChIKey: ZWRFTUSXEOGBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 3-oxo-2-[2-(pyridin-4-yl)ethyl]-N-(sec-butyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(sec-butyl)-3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.166812
• LogD (pH = 7.4): 1.2813687
• Log P: 1.2831049
• Molar Refractivity: 105.8969 cm^3
• Polarizability: 40.99069 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -2.42
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5