9-(2-aminopyridine-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 537145
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)N)CC2)CCc1ncccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H27N5O2/c23-19-15-17(5-11-25-19)21(29)26-13-8-22(9-14-26)7-4-20(28)27(16-22)12-6-18-3-1-2-10-24-18/h1-3,5,10-11,15H,4,6-9,12-14,16H2,(H2,23,25)
• InChIKey: QMDVCMXMKAHYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-aminopyridine-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-aminopyridine-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-aminoisonicotinoyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36331195
• LogD (pH = 7.4): 0.5265589
• Log P: 0.5289261
• Molar Refractivity: 111.5818 cm^3
• Polarizability: 42.11511 Å^3
• Polar Surface Area: 92.42 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: 0.27
• LOG S: -2.31
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4