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

• ChemBase ID: 634838
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NC(CC)C)CC2)Cc1ncccc1
• Canonical SMILES: CCC(NC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-16(2)22-19(26)23-12-9-20(10-13-23)8-7-18(25)24(15-20)14-17-6-4-5-11-21-17/h4-6,11,16H,3,7-10,12-15H2,1-2H3,(H,22,26)
• InChIKey: FWWSVYSZEXXGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0582289
• LogD (pH = 7.4): 1.0756881
• Log P: 1.0759156
• Molar Refractivity: 100.6197 cm^3
• Polarizability: 39.15025 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -1.85
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4