2-[9-(3-cyano-6-methylpyridin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase ID: 688724
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CC(=O)N)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)CC(=O)N)C
• InChI: InChI=1S/C18H23N5O2/c1-13-2-3-14(10-19)17(21-13)22-8-6-18(7-9-22)5-4-16(25)23(12-18)11-15(20)24/h2-3H,4-9,11-12H2,1H3,(H2,20,24)
• InChIKey: USTUGYXABCGVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(3-cyano-6-methylpyridin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC Traditional name: 2-[9-(3-cyano-6-methylpyridin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• Synonyms: 2-[9-(3-cyano-6-methylpyridin-2-yl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0037529625
• LogD (pH = 7.4): 0.0010634145
• Log P: 0.0011251724
• Molar Refractivity: 94.0252 cm^3
• Polarizability: 35.416374 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -2.31
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 3