8-(9H-purin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 315590
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1c(N2CC3(CN(C(=O)CC3)Cc3ccncc3)CCC2)ncc2c1[nH]cn2
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)c1ncc2c(n1)[nH]cn2
• InChI: InChI=1S/C20H23N7O/c28-17-2-6-20(13-27(17)11-15-3-7-21-8-4-15)5-1-9-26(12-20)19-22-10-16-18(25-19)24-14-23-16/h3-4,7-8,10,14H,1-2,5-6,9,11-13H2,(H,22,23,24,25)
• InChIKey: HXVQIFVCADQVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(9H-purin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(9H-purin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(9H-purin-2-yl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.529946
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.84067696
• LogD (pH = 7.4): 1.0337027
• Log P: 1.0375371
• Molar Refractivity: 105.4238 cm^3
• Polarizability: 40.203808 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: 0.03
• LOG S: -1.99
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3