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

• ChemBase ID: 510458
• Molecular Formular: C17H28N2O4
• Molecular Mass: 324.41522
• Monoisotopic Mass: 324.20490739
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)CC1CC1
• InChI: InChI=1S/C17H28N2O4/c20-15-16(21,4-1-7-19(15)12-14-2-3-14)13-18-8-5-17(6-9-18)22-10-11-23-17/h14,21H,1-13H2
• InChIKey: MTJGSNHICMJAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• Synonyms: 1-(cyclopropylmethyl)-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): -2.4843547
• LogD (pH = 7.4): -0.9321587
• Log P: 0.75653964
• Molar Refractivity: 85.0714 cm^3
• Polarizability: 33.906605 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: 0.57
• LOG S: -1.73
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4