1-methyl-3-phenyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decane

• ChemBase ID: 673105
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CN1CC(CC21CCN(CC2)c1ncnc2c1cc[nH]2)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-25-14-17(16-5-3-2-4-6-16)13-21(25)8-11-26(12-9-21)20-18-7-10-22-19(18)23-15-24-20/h2-7,10,15,17H,8-9,11-14H2,1H3,(H,22,23,24)
• InChIKey: UHIAEOYQQYBFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-methyl-3-phenyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decane
• Synonyms: 1-methyl-3-phenyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.592695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7460961
• LogD (pH = 7.4): 0.46334162
• Log P: 3.07361
• Molar Refractivity: 105.9518 cm^3
• Polarizability: 40.403008 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -3.26
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2