8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 547780
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc3c(OCCO3)cc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H24N2O4/c1-19-13-18(24-17(19)21)5-2-7-20(8-6-18)12-14-3-4-15-16(11-14)23-10-9-22-15/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: MSYSYXWPCHZAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3189135
• LogD (pH = 7.4): 0.42932677
• Log P: 1.5703732
• Molar Refractivity: 89.4692 cm^3
• Polarizability: 35.03754 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.76
• LOG S: -2.12
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2