5-methoxy-9-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 551756
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2OC)c1cnc(nc1)c1cnccc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-5-3-11-27-20(17)6-9-24(10-7-20)19(25)16-13-22-18(23-14-16)15-4-2-8-21-12-15/h2,4,8,12-14,17H,3,5-7,9-11H2,1H3
• InChIKey: YXJWIPJFIRYZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-9-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 5-methoxy-9-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• Synonyms: 5-methoxy-9-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.44914013
• Log P: 0.44924602
• Molar Refractivity: 111.4681 cm^3
• Polarizability: 39.111706 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4409309

供应商提供(Chembridge)

• Log P: 0.33
• LOG S: -3.48
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0