3-methyl-7-(pyridin-4-ylmethyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 339792
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccncc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1ccncc1
• InChI: InChI=1S/C14H19N3O2/c1-16-10-14(19-13(16)18)5-2-8-17(11-14)9-12-3-6-15-7-4-12/h3-4,6-7H,2,5,8-11H2,1H3
• InChIKey: MFKBXCJIMAGEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-(pyridin-4-ylmethyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-methyl-7-(pyridin-4-ylmethyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 3-methyl-7-(4-pyridinylmethyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6268142
• LogD (pH = 7.4): 0.14288947
• Log P: 0.7796085
• Molar Refractivity: 71.4895 cm^3
• Polarizability: 27.975945 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.39
• LOG S: 0.58
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2