9-(2-methyl-6-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 319739
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H31N5O/c1-3-5-20-14-21(26-18(2)25-20)27-12-9-23(10-13-27)8-7-22(29)28(17-23)16-19-6-4-11-24-15-19/h4,6,11,14-15H,3,5,7-10,12-13,16-17H2,1-2H3
• InChIKey: BOBDARKFTQVYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methyl-6-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-methyl-6-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-methyl-6-propylpyrimidin-4-yl)-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): 1.7336596
• LogD (pH = 7.4): 3.0128746
• Log P: 3.113487
• Molar Refractivity: 115.526 cm^3
• Polarizability: 43.74329 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: 2.27
• LOG S: -2.71
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5