1-methyl-2-oxo-8-[2-(pyridin-2-yl)ethyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 575956
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCc1ncccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCc1ccccn1)C
• InChI: InChI=1S/C17H23N3O3/c1-19-15(21)12-14(16(22)23)17(19)6-10-20(11-7-17)9-5-13-4-2-3-8-18-13/h2-4,8,14H,5-7,9-12H2,1H3,(H,22,23)
• InChIKey: CLPHHTHHTLXAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-8-[2-(pyridin-2-yl)ethyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-8-[2-(pyridin-2-yl)ethyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-2-oxo-8-[2-(2-pyridinyl)ethyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0491014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.940971
• LogD (pH = 7.4): -2.9513352
• Log P: -2.9323921
• Molar Refractivity: 85.2141 cm^3
• Polarizability: 33.263668 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -1.82
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4