3-(2-methoxypyridine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 613535
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C17H23N3O3/c1-23-15-12-13(3-8-19-15)16(22)20-10-6-17(7-11-20)4-2-14(21)18-9-5-17/h3,8,12H,2,4-7,9-11H2,1H3,(H,18,21)
• InChIKey: FJHMFMSLWSFBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxypyridine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(2-methoxypyridine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-(2-methoxyisonicotinoyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43985498
• LogD (pH = 7.4): 0.43988016
• Log P: 0.43988055
• Molar Refractivity: 86.57 cm^3
• Polarizability: 32.983673 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.65
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2