N-tert-butyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 338290
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NC(C)(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)NC(C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-19(2,3)22-18(26)23-12-8-20(9-13-23)7-4-17(25)24(15-20)14-16-5-10-21-11-6-16/h5-6,10-11H,4,7-9,12-15H2,1-3H3,(H,22,26)
• InChIKey: MXMCGFXGBPUFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-tert-butyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(tert-butyl)-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64289385
• LogD (pH = 7.4): 0.7508784
• Log P: 0.75249803
• Molar Refractivity: 101.2561 cm^3
• Polarizability: 39.149155 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -1.69
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3