8-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 552140
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C1(=O)OC2(CCN(C(=O)CCn3c(=O)cccc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C16H21N3O4/c20-13-4-1-2-8-18(13)10-5-14(21)19-9-3-6-16(7-11-19)12-17-15(22)23-16/h1-2,4,8H,3,5-7,9-12H2,(H,17,22)
• InChIKey: OXXCWZAABCYPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[3-(2-oxopyridin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.059645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4851347
• LogD (pH = 7.4): -0.48513535
• Log P: -0.48513448
• Molar Refractivity: 84.356 cm^3
• Polarizability: 31.923378 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -2.87
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3