8-(2-chloropyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 707699
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc(ncc1)Cl
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C14H16ClN3O2/c15-11-7-10(1-4-16-11)13(20)18-5-2-14(3-6-18)8-12(19)17-9-14/h1,4,7H,2-3,5-6,8-9H2,(H,17,19)
• InChIKey: XQVGYKOXCPCQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-chloropyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(2-chloropyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(2-chloroisonicotinoyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1
• Log P: -0.89
• LOG S: -1.9

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.183443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.094085686
• LogD (pH = 7.4): 0.09408564
• Log P: 0.09408628
• Molar Refractivity: 76.3034 cm^3
• Polarizability: 28.752203 Å^3
• Polar Surface Area: 62.3 Å^2