1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(5-ethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 335318
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)Cc2c3c(oc2)ccc(c3)CC)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-17-5-6-20-19(13-17)18(15-27-20)14-21(26)25-12-11-24(3)22(16-25)7-9-23(2)10-8-22/h5-6,13,15H,4,7-12,14,16H2,1-3H3
• InChIKey: MKSULDXHEVAKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(5-ethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(5-ethyl-1-benzofuran-3-yl)ethanone
• Synonyms: 4-[(5-ethyl-1-benzofuran-3-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7516403
• LogD (pH = 7.4): 0.5484129
• Log P: 2.1662116
• Molar Refractivity: 108.8553 cm^3
• Polarizability: 43.228382 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.72
• LOG S: -5.07
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3