3-(2-methoxypyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 737172
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C(=O)(N1CCC2(CC1)CCNCC2)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H22N4O2/c1-21-14-17-10-12(11-18-14)13(20)19-8-4-15(5-9-19)2-6-16-7-3-15/h10-11,16H,2-9H2,1H3
• InChIKey: KERYNKWVRVFCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxypyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(2-methoxypyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[(2-methoxypyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.064613
• LogD (pH = 7.4): -2.591415
• Log P: 0.16633075
• Molar Refractivity: 80.3992 cm^3
• Polarizability: 30.565493 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.29
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2