9-[(2-methylpyrimidin-5-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 500093
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C21H27N5O/c1-17-23-12-19(13-24-17)14-25-9-6-21(7-10-25)5-4-20(27)26(16-21)15-18-3-2-8-22-11-18/h2-3,8,11-13H,4-7,9-10,14-16H2,1H3
• InChIKey: WXABNUJJYDPLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-methylpyrimidin-5-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2-methylpyrimidin-5-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-methylpyrimidin-5-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6017056
• LogD (pH = 7.4): 0.24491951
• Log P: 0.94675165
• Molar Refractivity: 105.5072 cm^3
• Polarizability: 40.52677 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.16
• LOG S: -1.74
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4