1-(cyclobutylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one

• ChemBase ID: 686325
• Molecular Formular: C18H30N2O4
• Molecular Mass: 338.4418
• Monoisotopic Mass: 338.22055745
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)CC1CCC1
• InChI: InChI=1S/C18H30N2O4/c21-16-17(22,5-2-8-20(16)13-15-3-1-4-15)14-19-9-6-18(7-10-19)23-11-12-24-18/h15,22H,1-14H2
• InChIKey: AEFKVQGWCXPXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.039786
• LogD (pH = 7.4): -0.48759007
• Log P: 1.2011083
• Molar Refractivity: 89.6724 cm^3
• Polarizability: 35.740417 Å^3
• Polar Surface Area: 62.24 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: 1.13
• LOG S: -1.99
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4