4-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 781639
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(c1c2OCCc2ccc1)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C19H27N3O2/c1-20-9-7-19(8-10-20)14-22(12-11-21(19)2)18(23)16-5-3-4-15-6-13-24-17(15)16/h3-5H,6-14H2,1-2H3
• InChIKey: DORFKFBEZDJXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8181205
• LogD (pH = 7.4): -0.640227
• Log P: 0.9511499
• Molar Refractivity: 96.0934 cm^3
• Polarizability: 36.723637 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -2.95
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1