8-[2-(methylamino)pyridine-4-carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 498809
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-22-18-13-16(7-10-23-18)20(27)25-11-8-21(9-12-25)14-17(19(26)24-21)15-5-3-2-4-6-15/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,22,23)(H,24,26)
• InChIKey: IHIHOLOVNXTQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(methylamino)pyridine-4-carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[2-(methylamino)pyridine-4-carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[2-(methylamino)isonicotinoyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88916445
• LogD (pH = 7.4): 0.97713304
• Log P: 0.9783878
• Molar Refractivity: 105.5602 cm^3
• Polarizability: 39.32281 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -2.17
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3