8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 836723
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H19N5O2/c21-14(22)11-7-15(8-17-11)2-5-20(6-3-15)13-10-1-4-16-12(10)18-9-19-13/h1,4,9,11,17H,2-3,5-8H2,(H,21,22)(H,16,18,19)
• InChIKey: GHYXCGTXXSOWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6104536
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0555217
• LogD (pH = 7.4): -1.749575
• Log P: -1.5656834
• Molar Refractivity: 81.9743 cm^3
• Polarizability: 31.393913 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.13
• LOG S: -3.58
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 2