8-(9H-purin-6-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 534679
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c12c(N3CC4(CN(C(=O)CC4)Cc4cnccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H23N7O/c28-16-4-6-20(12-27(16)10-15-3-1-7-21-9-15)5-2-8-26(11-20)19-17-18(23-13-22-17)24-14-25-19/h1,3,7,9,13-14H,2,4-6,8,10-12H2,(H,22,23,24,25)
• InChIKey: XWKSSMQADFARAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(9H-purin-6-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(9H-purin-6-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(9H-purin-6-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.841486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.76884997
• LogD (pH = 7.4): 0.94613
• Log P: 0.95320857
• Molar Refractivity: 105.7913 cm^3
• Polarizability: 40.20509 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -1.84
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3