7-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 551815
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C15H19N3O4/c19-12-4-1-2-7-17(12)9-5-13(20)18-8-3-6-15(11-18)10-16-14(21)22-15/h1-2,4,7H,3,5-6,8-11H2,(H,16,21)
• InChIKey: ZDDGJZUBDRCFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[3-(2-oxopyridin-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.86302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54509443
• LogD (pH = 7.4): -0.54509556
• Log P: -0.54509425
• Molar Refractivity: 79.4906 cm^3
• Polarizability: 30.095007 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: -0.23
• LOG S: -2.54
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3