6-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile

• ChemBase ID: 526589
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C#N)ccc1)CCC2)CCc1ncccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c23-15-19-6-3-7-20(25-19)26-13-4-10-22(16-26)11-8-21(28)27(17-22)14-9-18-5-1-2-12-24-18/h1-3,5-7,12H,4,8-11,13-14,16-17H2
• InChIKey: PYJUDNXNEHZPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• Synonyms: 6-{9-oxo-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undec-2-yl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.52148
• LogD (pH = 7.4): 2.565169
• Log P: 2.5657575
• Molar Refractivity: 107.6338 cm^3
• Polarizability: 41.10927 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: 1.72
• LOG S: -2.37
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4