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

• ChemBase ID: 434719
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: c12c(N3CCC4(CN(C(=O)CC4)CCc4ncccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H25N7O/c29-17-4-6-21(13-28(17)10-5-16-3-1-2-9-22-16)7-11-27(12-8-21)20-18-19(24-14-23-18)25-15-26-20/h1-3,9,14-15H,4-8,10-13H2,(H,23,24,25,26)
• InChIKey: QKLDJANPMRHXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.841204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9592796
• LogD (pH = 7.4): 1.1096854
• Log P: 1.1157857
• Molar Refractivity: 110.1225 cm^3
• Polarizability: 42.046597 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -2.33
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4