5-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 733187
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cnc(C#N)cc1)CCC2)CC1CC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H24N4O2/c21-10-17-5-4-16(11-22-17)19(26)23-9-1-7-20(13-23)8-6-18(25)24(14-20)12-15-2-3-15/h4-5,11,15H,1-3,6-9,12-14H2
• InChIKey: FKAMVGGJRAJYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1165395
• LogD (pH = 7.4): 1.1165404
• Log P: 1.1165404
• Molar Refractivity: 97.0726 cm^3
• Polarizability: 37.083046 Å^3
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -2.46
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 3