7-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 817092
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C16H23N3O2/c1-13-3-6-17-14(10-13)18-7-8-19-11-16(4-2-15(19)20)5-9-21-12-16/h3,6,10H,2,4-5,7-9,11-12H2,1H3,(H,17,18)
• InChIKey: GLFZTVGJCQDCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4717028
• LogD (pH = 7.4): 0.59117347
• Log P: 0.8851371
• Molar Refractivity: 82.9002 cm^3
• Polarizability: 31.198984 Å^3
• Polar Surface Area: 54.46 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: 1.14
• LOG S: -2.73
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4