N-(3-methylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 827662
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(ccc1)C)CC2)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C22H31N3O3/c1-17-4-2-5-18(14-17)23-21(27)24-11-9-22(10-12-24)8-7-20(26)25(16-22)15-19-6-3-13-28-19/h2,4-5,14,19H,3,6-13,15-16H2,1H3,(H,23,27)
• InChIKey: XKKFUFQBFNMEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(3-methylphenyl)-3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1413162
• LogD (pH = 7.4): 2.1413162
• Log P: 2.1413167
• Molar Refractivity: 109.8491 cm^3
• Polarizability: 41.770546 Å^3
• Polar Surface Area: 61.88 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: 1.57
• LOG S: -3.35
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3