4-(dimethylamino)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}benzamide

• ChemBase ID: 465824
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)c1ccc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H26N2O3/c1-20(2)16-5-3-14(4-6-16)17(21)19-15-7-10-23-18(13-15)8-11-22-12-9-18/h3-6,15H,7-13H2,1-2H3,(H,19,21)
• InChIKey: JAIMAJNGFVQUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}benzamide
• IUPAC Traditional name: 4-(dimethylamino)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}benzamide
• Synonyms: 4-(dimethylamino)-N-1,9-dioxaspiro[5.5]undec-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.997564
• LogD (pH = 7.4): 1.0016941
• Log P: 1.0017469
• Molar Refractivity: 91.3023 cm^3
• Polarizability: 34.488853 Å^3
• Polar Surface Area: 50.8 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: 1.79
• LOG S: -3.05
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3