N-(3-cyano-4-methoxyphenyl)-2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase ID: 790152
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)Nc1cc(C#N)c(cc1)OC)CC2)N(C)C
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C18H22N6O3/c1-23(2)16-21-15(25)18(22-16)6-8-24(9-7-18)17(26)20-13-4-5-14(27-3)12(10-13)11-19/h4-5,10H,6-9H2,1-3H3,(H,20,26)(H,21,22,25)
• InChIKey: CPTQZYDRCSFICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-methoxyphenyl)-2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-methoxyphenyl)-2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• Synonyms: N-(3-cyano-4-methoxyphenyl)-2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935231
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1940795
• LogD (pH = 7.4): 0.2375705
• Log P: 0.2471647
• Molar Refractivity: 100.3733 cm^3
• Polarizability: 37.112274 Å^3
• Polar Surface Area: 110.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.81
• Polar Surface Area: 110.06 Å^2
• Rotatable Bonds: 3