9-(4-methoxypyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 638486
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: n1c(N2CCC3(C(=O)NCCN3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C13H19N5O2/c1-20-10-2-5-15-12(17-10)18-8-3-13(4-9-18)11(19)14-6-7-16-13/h2,5,16H,3-4,6-9H2,1H3,(H,14,19)
• InChIKey: WKYPXXZEVWRNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methoxypyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(4-methoxypyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(4-methoxypyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.368614
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8257396
• LogD (pH = 7.4): -0.3243534
• Log P: -0.13155124
• Molar Refractivity: 74.9043 cm^3
• Polarizability: 28.253513 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -1.73
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 2