2-ethyl-4-phenyl-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 719309
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1ncnc2c1cc[nH]2)c1ccccc1
• InChI: InChI=1S/C23H29N5/c1-2-27-15-19(18-6-4-3-5-7-18)14-23(16-27)9-12-28(13-10-23)22-20-8-11-24-21(20)25-17-26-22/h3-8,11,17,19H,2,9-10,12-16H2,1H3,(H,24,25,26)
• InChIKey: AEXZHIXCOCOHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-phenyl-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-4-phenyl-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-4-phenyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.587113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93783355
• LogD (pH = 7.4): 1.369906
• Log P: 3.910489
• Molar Refractivity: 115.3553 cm^3
• Polarizability: 44.094097 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -4.37
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3