5-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile

• ChemBase ID: 770437
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(C#N)cc1)CC2)CCc1ncccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C23H25N5O2/c24-15-20-5-4-18(16-26-20)22(30)27-13-9-23(10-14-27)8-6-21(29)28(17-23)12-7-19-3-1-2-11-25-19/h1-5,11,16H,6-10,12-14,17H2
• InChIKey: BCSFPYJSHSXNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile
• IUPAC Traditional name: 5-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile
• Synonyms: 5-{[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9613675
• LogD (pH = 7.4): 1.0047566
• Log P: 1.0053409
• Molar Refractivity: 111.9175 cm^3
• Polarizability: 42.81464 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.17
• LOG S: -2.56
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 4