N-cyclopropyl-2-[3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carboxamide

• ChemBase ID: 770535
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C(=O)NC3CC3)ccn1)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)c2nccc(c2)C(=O)NC2CC2)CCC1=O)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)25-14-21(7-5-19(25)26)8-11-24(12-9-21)18-13-16(6-10-22-18)20(27)23-17-3-4-17/h6,10,13,15,17H,3-5,7-9,11-12,14H2,1-2H3,(H,23,27)
• InChIKey: AFKPBSFEXDBWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-{2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-(2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5952379
• LogD (pH = 7.4): 1.6550593
• Log P: 1.655882
• Molar Refractivity: 106.159 cm^3
• Polarizability: 40.05687 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: -0.57
• LOG S: -2.72
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4