2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-methylpyridine-3-carboxamide

• ChemBase ID: 646783
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H27N5O2/c1-19-17(25)14-5-4-9-20-16(14)23-12-11-22(3)18(13-23)7-6-15(24)21(2)10-8-18/h4-5,9H,6-8,10-13H2,1-3H3,(H,19,25)
• InChIKey: JRAYQYPUAOJDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-methylpyridine-3-carboxamide
• Synonyms: 2-(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7246974
• LogD (pH = 7.4): -0.9409476
• Log P: -0.10445194
• Molar Refractivity: 98.2792 cm^3
• Polarizability: 36.796955 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.2
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 2