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

• ChemBase ID: 649580
• Molecular Formular: C20H25FN6O
• Molecular Mass: 384.4505032
• Monoisotopic Mass: 384.20738767
• SMILES: n1c(N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25FN6O/c1-22-18-16(21)11-24-19(25-18)26-9-3-6-20(13-26)7-5-17(28)27(14-20)12-15-4-2-8-23-10-15/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3,(H,22,24,25)
• InChIKey: YWGFIKIFJSNBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.694859
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3617871
• LogD (pH = 7.4): 1.5902842
• Log P: 1.5937544
• Molar Refractivity: 107.2844 cm^3
• Polarizability: 39.220192 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.11
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4