N-ethyl-2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide

• ChemBase ID: 430469
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C19H28N4O2/c1-3-20-18(25)15-7-10-21-16(12-15)23-11-5-8-19(14-23)9-6-17(24)22(4-2)13-19/h7,10,12H,3-6,8-9,11,13-14H2,1-2H3,(H,20,25)
• InChIKey: FEGCAKGNMLBBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• Synonyms: N-ethyl-2-(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2255843
• LogD (pH = 7.4): 1.2856318
• Log P: 1.2864579
• Molar Refractivity: 99.1236 cm^3
• Polarizability: 37.103962 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.67
• LOG S: -2.45
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4