2-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-N-ethylpyridine-4-carboxamide

• ChemBase ID: 784041
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C24H32N4O/c1-2-25-23(29)21-10-13-26-22(16-21)28-15-7-12-24(19-28)11-6-14-27(18-24)17-20-8-4-3-5-9-20/h3-5,8-10,13,16H,2,6-7,11-12,14-15,17-19H2,1H3,(H,25,29)
• InChIKey: XRCYLAMTRCUUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-N-ethylpyridine-4-carboxamide
• IUPAC Traditional name: 2-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-N-ethylpyridine-4-carboxamide
• Synonyms: 2-(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)-N-ethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35750172
• LogD (pH = 7.4): 1.9752278
• Log P: 3.606023
• Molar Refractivity: 119.3621 cm^3
• Polarizability: 45.171497 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -3.15
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5