2-[2-(pyridin-2-yl)ethyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 459726
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H26N6O/c29-19-5-9-22(14-27(19)13-7-17-4-1-2-10-23-17)8-3-12-28(15-22)21-18-6-11-24-20(18)25-16-26-21/h1-2,4,6,10-11,16H,3,5,7-9,12-15H2,(H,24,25,26)
• InChIKey: CUOGUNKJQCDDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)ethyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)ethyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54129493
• LogD (pH = 7.4): 1.8896145
• Log P: 2.084197
• Molar Refractivity: 112.1445 cm^3
• Polarizability: 42.922256 Å^3
• Polar Surface Area: 78.01 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: 1.65
• LOG S: -2.16
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4