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

• ChemBase ID: 835553
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2nccc(c2)C(=O)NC2CC2)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-2-23-13-20(9-6-18(23)25)8-3-11-24(14-20)17-12-15(7-10-21-17)19(26)22-16-4-5-16/h7,10,12,16H,2-6,8-9,11,13-14H2,1H3,(H,22,26)
• InChIKey: ZCUABKXBLISNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3352817
• LogD (pH = 7.4): 1.3944021
• Log P: 1.3952144
• Molar Refractivity: 101.5862 cm^3
• Polarizability: 38.218864 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: -0.83
• LOG S: -2.4
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4