4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 855755
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C12(N(CCN(C1)Cc1cc3c(OCCO3)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H27N3O3/c1-21-8-9-22(14-19(21)5-4-18(23)20-7-6-19)13-15-2-3-16-17(12-15)25-11-10-24-16/h2-3,12H,4-11,13-14H2,1H3,(H,20,23)
• InChIKey: GYKXAKPOQLRMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.3223 cm^3
• Polarizability: 37.696205 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.388627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6681528
• LogD (pH = 7.4): -1.1069859
• Log P: 0.567256

供应商提供(Chembridge)

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -2.94