2-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyridine-3-carbonitrile

• ChemBase ID: 567873
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1)C
• InChI: InChI=1S/C22H28N6O/c1-18-3-4-19(15-23)21(25-18)27-12-7-22(8-13-27)6-5-20(29)28(16-22)11-2-10-26-14-9-24-17-26/h3-4,9,14,17H,2,5-8,10-13,16H2,1H3
• InChIKey: BNGSMRIKLKQYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-{2-[3-(imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyridine-3-carbonitrile
• Synonyms: 2-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7592568
• LogD (pH = 7.4): 1.2282442
• Log P: 1.2969711
• Molar Refractivity: 112.9243 cm^3
• Polarizability: 42.430603 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -3.75
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 5