3-methyl-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 516618
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1ccncc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C17H23N3O3/c1-19-13-17(23-16(19)22)7-2-11-20(12-8-17)15(21)4-3-14-5-9-18-10-6-14/h5-6,9-10H,2-4,7-8,11-13H2,1H3
• InChIKey: LSQIGGUKJLDGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 3-methyl-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 3-methyl-8-[3-(4-pyridinyl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50433207
• LogD (pH = 7.4): 0.61915696
• Log P: 0.6208979
• Molar Refractivity: 85.3364 cm^3
• Polarizability: 33.204174 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.8
• LOG S: -0.9
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3