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

• ChemBase ID: 448119
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Nc1cccc(c1C)C
• InChI: InChI=1S/C23H33N3O3/c1-17-5-3-7-20(18(17)2)24-22(28)25-12-10-23(11-13-25)9-8-21(27)26(16-23)15-19-6-4-14-29-19/h3,5,7,19H,4,6,8-16H2,1-2H3,(H,24,28)
• InChIKey: SICNVNHBMCRGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.615257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6547377
• LogD (pH = 7.4): 2.6547377
• Log P: 2.654738
• Molar Refractivity: 114.8903 cm^3
• Polarizability: 43.53357 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: 2.03
• LOG S: -3.85
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3