6-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile

• ChemBase ID: 500134
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C#N)cc1)CC2)CCc1ncccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c23-15-18-4-5-20(25-16-18)26-13-9-22(10-14-26)8-6-21(28)27(17-22)12-7-19-3-1-2-11-24-19/h1-5,11,16H,6-10,12-14,17H2
• InChIKey: GLEKFEFGVMGPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• Synonyms: 6-[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9795606
• LogD (pH = 7.4): 2.0234094
• Log P: 2.0239997
• Molar Refractivity: 108.1598 cm^3
• Polarizability: 41.10327 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -2.65
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4