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

• ChemBase ID: 845331
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1)NC(C)(C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-20(2,3)23-19(27)24-13-9-21(10-14-24)8-6-18(26)25(16-21)12-7-17-5-4-11-22-15-17/h4-5,11,15H,6-10,12-14,16H2,1-3H3,(H,23,27)
• InChIKey: IZCUUYPDSYCLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.990845 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.306056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9502782
• LogD (pH = 7.4): 1.0398539
• Log P: 1.0411593
• Molar Refractivity: 106.0111 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -2.26