8-(5-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 539591
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncncc1CCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCc1cncnc1N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N5O/c1-2-5-19-13-24-17-25-21(19)26-11-4-8-22(15-26)9-7-20(28)27(16-22)14-18-6-3-10-23-12-18/h3,6,10,12-13,17H,2,4-5,7-9,11,14-16H2,1H3
• InChIKey: ZJAAIEOUWREPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(5-propyl-4-pyrimidinyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4920607
• LogD (pH = 7.4): 2.698976
• Log P: 2.702047
• Molar Refractivity: 111.1714 cm^3
• Polarizability: 41.98012 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -2.44
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5