N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(pyridin-3-yl)propanamide

• ChemBase ID: 354437
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C12(OCCC(NC(=O)CCc3cnccc3)C1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCc1cccnc1
• InChI: InChI=1S/C17H24N2O3/c20-16(4-3-14-2-1-8-18-13-14)19-15-5-9-22-17(12-15)6-10-21-11-7-17/h1-2,8,13,15H,3-7,9-12H2,(H,19,20)
• InChIKey: QAJIBPBLAYXBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(pyridin-3-yl)propanamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.008852829
• LogD (pH = 7.4): 0.0994425
• Log P: 0.1007647
• Molar Refractivity: 83.3692 cm^3
• Polarizability: 32.671703 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -1.51
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4